============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. HIS 2 0.900 -17.327 5.779 36.092 -99.200 -91.000 PHE 3 1.000 -18.782 5.573 31.148 -99.200 -91.000 HIS 4 0.900 -21.015 8.484 28.600 -99.200 -91.000 PHE 6 1.000 -26.619 13.085 30.664 -99.200 -91.000 PHE 11 1.000 -31.708 11.597 30.684 -99.200 -91.000 TYR 12 0.840 -37.602 6.286 30.978 -99.200 -91.000 TRP 16 1.040 -36.618 13.959 26.169 -99.200 -91.000 TRP6 16 1.020 -34.552 15.017 26.618 -99.200 -91.000 TRP 23 1.040 -27.218 20.691 9.543 -99.200 -91.000 TRP6 23 1.020 -25.036 19.887 9.997 -99.200 -91.000 HIS 25 0.900 -22.440 13.041 10.658 -99.200 -91.000 TRP 36 1.040 -29.321 19.878 29.959 -99.200 -91.000 TRP6 36 1.020 -30.044 17.630 29.817 -99.200 -91.000 TYR 37 0.840 -21.849 22.725 28.180 -99.200 -91.000 PHE 39 1.000 -18.812 18.880 23.542 -99.200 -91.000 HIS 40 0.900 -23.022 19.685 15.552 -99.200 -91.000 HIS 55 0.900 -36.721 25.633 24.850 -99.200 -91.000 TRP 56 1.040 -30.586 21.073 22.344 -99.200 -91.000 TRP6 56 1.020 -28.693 20.507 23.638 -99.200 -91.000 TRP 61 1.040 -14.635 27.061 16.096 -99.200 -91.000 TRP6 61 1.020 -16.163 28.559 15.090 -99.200 -91.000 PHE 63 1.000 -8.906 20.509 18.652 -99.200 -91.000 TRP 69 1.040 -1.969 16.122 16.300 -99.200 -91.000 TRP6 69 1.020 -3.573 14.443 15.857 -99.200 -91.000 TYR 70 0.840 -6.217 17.319 13.416 -99.200 -91.000 TYR 73 0.840 -1.259 10.039 12.822 -99.200 -91.000 HIS 81 0.900 -16.929 20.712 7.801 -99.200 -91.000 TRP 83 1.040 -15.580 13.647 9.238 -99.200 -91.000 TRP6 83 1.020 -15.064 11.813 7.828 -99.200 -91.000 PHE 89 1.000 -16.358 14.974 35.105 -99.200 -91.000 TYR 90 0.840 -11.267 7.665 34.748 -99.200 -91.000 TYR 94 0.840 -16.377 17.736 31.591 -99.200 -91.000 TYR 95 0.840 -9.925 11.999 29.850 -99.200 -91.000 TYR 97 0.840 -11.168 9.405 23.625 -99.200 -91.000 TYR 98 0.840 -10.238 15.311 17.462 -99.200 -91.000 PHE 103 1.000 -18.537 10.196 2.124 -99.200 -91.000 TYR 125 0.840 -14.188 26.138 27.259 -99.200 -91.000 TRP 127 1.040 -12.862 22.324 24.450 -99.200 -91.000 TRP6 127 1.020 -13.384 20.154 25.230 -99.200 -91.000 HIS 135 0.900 -1.770 5.178 12.909 -99.200 -91.000 TYR 142 0.840 -7.518 -0.549 12.033 -99.200 -91.000 PHE 151 1.000 -13.834 4.906 32.125 -99.200 -91.000 TRP 158 1.040 -12.785 -2.504 27.928 -99.200 -91.000 TRP6 158 1.020 -11.669 -4.281 26.836 -99.200 -91.000 PHE 161 1.000 -10.999 1.823 16.287 -99.200 -91.000 PHE 164 1.000 -19.444 1.465 4.894 -99.200 -91.000 TRP 165 1.040 -11.437 -0.453 4.573 -99.200 -91.000 TRP6 165 1.020 -12.365 1.703 4.262 -99.200 -91.000 PHE 203 1.000 -22.740 5.814 23.235 -99.200 -91.000 TYR 210 0.840 -27.220 -9.961 29.384 -99.200 -91.000 TYR 211 0.840 -19.956 -4.986 29.642 -99.200 -91.000 TYR 212 0.840 -28.239 -4.362 26.583 -99.200 -91.000 PHE 214 1.000 -27.903 0.711 22.100 -99.200 -91.000 PHE 217 1.000 -26.839 -3.630 11.155 -99.200 -91.000 PHE 219 1.000 -24.956 1.802 1.788 -99.200 -91.000 TYR 228 0.840 -26.147 6.178 9.040 -99.200 -91.000 TYR 242 0.840 -20.739 -6.646 22.360 -99.200 -91.000 TRP 265 1.040 -38.257 13.278 12.618 -99.200 -91.000 TRP6 265 1.020 -37.005 15.231 12.157 -99.200 -91.000 HIS 270 0.900 -22.291 8.484 12.792 -99.200 -91.000 TYR 274 0.840 -25.107 10.282 26.276 -99.200 -91.000 PHE 275 1.000 -28.376 3.561 30.378 -99.200 -91.000 HIS 285 0.900 -26.793 11.651 11.789 -99.200 -91.000 TYR 287 0.840 -29.211 11.837 6.981 -99.200 -91.000 TYR 303 0.840 -39.886 4.453 28.117 -99.200 -91.000 TRP 304 1.040 -33.299 0.418 28.823 -99.200 -91.000 TRP6 304 1.020 -31.403 -0.287 27.600 -99.200 -91.000 TRP 309 1.040 -33.271 -8.414 24.122 -99.200 -91.000 TRP6 309 1.020 -31.288 -8.309 22.831 -99.200 -91.000 TYR 311 0.840 -39.806 -0.702 25.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d60A1 VAL 2 HA -0.04 -0.07 0.26 -0.75 4.13 3.52 3d60A1 VAL 2 HB -0.72 -0.07 0.10 -0.04 2.12 1.39 3d60A1 VAL 2 HG13 -0.06 0.02 0.13 -0.04 0.97 1.02 3d60A1 VAL 2 HG23 -0.50 -0.07 0.03 -0.04 0.95 0.37 3d60A1 HIS 3 H 0.19 0.11 0.14 -0.55 8.41 8.30 3d60A1 HIS 3 HA 0.03 0.08 0.41 -0.75 4.63 4.40 3d60A1 HIS 3 HB2 0.04 -0.00 0.14 -0.04 3.26 3.40 3d60A1 HIS 3 HB3 0.03 -0.02 0.16 -0.04 3.20 3.34 3d60A1 HIS 3 HD2 -0.00 0.00 -0.05 -0.04 6.97 6.88 3d60A1 HIS 3 HE1 0.08 0.03 0.00 -0.04 7.75 7.82 3d60A1 PHE 4 H -0.80 0.01 -0.21 -0.55 8.34 6.79 3d60A1 PHE 4 HA -0.06 0.45 0.93 -0.75 4.62 5.18 3d60A1 PHE 4 HB2 -0.19 -0.07 0.18 -0.04 3.15 3.04 3d60A1 PHE 4 HB3 -0.78 -0.01 0.08 -0.04 3.06 2.31 3d60A1 PHE 4 HD2 -1.11 0.00 0.01 -0.04 7.28 6.14 3d60A1 PHE 4 HE2 -0.02 0.15 0.13 -0.04 7.38 7.60 3d60A1 PHE 4 HZ 0.13 0.04 0.16 -0.04 7.32 7.61 3d60A1 HIS 5 H -0.25 0.29 -0.38 -0.55 8.41 7.53 3d60A1 HIS 5 HA 0.16 0.15 0.80 -0.75 4.63 4.98 3d60A1 HIS 5 HB2 0.16 -0.04 0.26 -0.04 3.26 3.61 3d60A1 HIS 5 HB3 0.60 -0.01 0.24 -0.04 3.20 3.99 3d60A1 HIS 5 HD2 0.41 0.09 0.30 -0.04 6.97 7.73 3d60A1 HIS 5 HE1 0.47 0.05 0.17 -0.04 7.75 8.40 3d60A1 PRO 6 HA 0.10 0.10 0.70 -0.51 4.44 4.82 3d60A1 PRO 6 HB2 -0.04 -0.11 0.06 -0.04 2.28 2.14 3d60A1 PRO 6 HB3 0.07 0.06 0.15 -0.04 2.02 2.26 3d60A1 PRO 6 HG2 -0.18 0.06 0.15 -0.04 2.03 2.02 3d60A1 PRO 6 HG3 0.00 0.00 0.09 -0.04 2.03 2.09 3d60A1 PRO 6 HD2 0.10 0.10 -0.04 -0.04 3.68 3.80 3d60A1 PRO 6 HD3 0.16 0.26 -0.22 -0.04 3.65 3.81 3d60A1 PHE 7 H 0.15 0.10 0.30 -0.55 8.34 8.34 3d60A1 PHE 7 HA -0.15 0.21 0.83 -0.75 4.62 4.76 3d60A1 PHE 7 HB2 -0.01 0.14 0.05 -0.04 3.15 3.30 3d60A1 PHE 7 HB3 -0.06 -0.13 0.04 -0.04 3.06 2.87 3d60A1 PHE 7 HD2 -0.10 0.11 -0.12 -0.04 7.28 7.13 3d60A1 PHE 7 HE2 -0.03 -0.01 -0.16 -0.04 7.38 7.14 3d60A1 PHE 7 HZ -0.61 0.05 -0.28 -0.04 7.32 6.44 3d60A1 GLY 8 H 0.02 0.04 0.16 -0.55 8.43 8.10 3d60A1 GLY 8 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 3d60A1 GLY 8 HA3 -0.02 0.09 0.59 -0.51 4.01 4.16 3d60A1 ASN 9 H -0.01 0.15 0.13 -0.55 8.53 8.26 3d60A1 ASN 9 HA -0.03 0.22 0.85 -0.75 4.76 5.05 3d60A1 ASN 9 HB2 -0.01 0.00 0.17 -0.04 2.88 3.00 3d60A1 ASN 9 HB3 -0.01 0.00 0.01 -0.04 2.79 2.76 3d60A1 ASN 9 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 3d60A1 ASN 9 HD22 0.00 -0.00 0.00 -0.04 7.74 7.71 3d60A1 VAL 10 H -0.03 0.22 -0.31 -0.55 8.24 7.58 3d60A1 VAL 10 HA 0.04 0.04 0.40 -0.75 4.13 3.85 3d60A1 VAL 10 HB 0.16 0.06 0.03 -0.04 2.12 2.33 3d60A1 VAL 10 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.62 3d60A1 VAL 10 HG23 0.35 -0.01 -0.19 -0.04 0.95 1.06 3d60A1 ASN 11 H 0.04 0.18 0.03 -0.55 8.53 8.24 3d60A1 ASN 11 HA -0.14 0.24 0.92 -0.75 4.76 5.02 3d60A1 ASN 11 HB2 0.00 0.12 -0.01 -0.04 2.88 2.96 3d60A1 ASN 11 HB3 0.05 -0.01 0.19 -0.04 2.79 2.98 3d60A1 ASN 11 HD21 0.11 0.02 -0.02 -0.04 7.03 7.11 3d60A1 ASN 11 HD22 0.06 0.05 0.01 -0.04 7.74 7.82 3d60A1 PHE 12 H -0.26 0.31 -0.08 -0.55 8.34 7.76 3d60A1 PHE 12 HA 0.45 0.09 0.23 -0.75 4.62 4.64 3d60A1 PHE 12 HB2 -0.14 -0.10 -0.07 -0.04 3.15 2.80 3d60A1 PHE 12 HB3 0.14 0.10 -0.18 -0.04 3.06 3.08 3d60A1 PHE 12 HD2 0.19 -0.05 -0.33 -0.04 7.28 7.04 3d60A1 PHE 12 HE2 0.14 0.03 -0.42 -0.04 7.38 7.09 3d60A1 PHE 12 HZ -1.33 0.07 -0.24 -0.04 7.32 5.78 3d60A1 TYR 13 H 0.12 0.01 -0.30 -0.55 8.29 7.57 3d60A1 TYR 13 HA 0.21 0.15 0.50 -0.75 4.56 4.66 3d60A1 TYR 13 HB2 0.13 -0.05 0.01 -0.04 3.06 3.10 3d60A1 TYR 13 HB3 0.19 0.04 0.02 -0.04 2.98 3.18 3d60A1 TYR 13 HD2 0.03 0.02 -0.08 -0.04 7.15 7.08 3d60A1 TYR 13 HE2 -0.21 0.12 0.03 -0.04 6.85 6.75 3d60A1 GLU 14 H 0.22 0.28 -0.24 -0.55 8.60 8.32 3d60A1 GLU 14 HA 0.14 0.13 0.63 -0.75 4.29 4.43 3d60A1 GLU 14 HB2 0.09 0.08 0.08 -0.04 2.09 2.30 3d60A1 GLU 14 HB3 0.06 -0.03 0.08 -0.04 1.99 2.07 3d60A1 GLU 14 HG2 0.11 0.02 -0.03 -0.04 2.34 2.41 3d60A1 GLU 14 HG3 0.14 -0.10 -0.05 -0.04 2.34 2.29 3d60A1 MET 15 H 0.17 0.17 -0.34 -0.55 8.47 7.93 3d60A1 MET 15 HA -0.16 0.05 0.56 -0.75 4.52 4.22 3d60A1 MET 15 HB2 -0.25 0.12 -0.05 -0.04 2.15 1.93 3d60A1 MET 15 HB3 -0.92 0.05 -0.12 -0.04 2.03 0.99 3d60A1 MET 15 HG2 -0.15 -0.02 -0.07 -0.04 2.63 2.35 3d60A1 MET 15 HG3 0.06 0.05 -0.12 -0.04 2.56 2.51 3d60A1 MET 15 HE3 -0.92 0.02 -0.10 -0.04 2.10 1.06 3d60A1 ASP 16 H -0.34 0.12 0.11 -0.55 8.40 7.75 3d60A1 ASP 16 HA -0.09 0.15 0.71 -0.75 4.63 4.65 3d60A1 ASP 16 HB2 -0.08 0.05 0.06 -0.04 2.71 2.69 3d60A1 ASP 16 HB3 -0.17 -0.02 0.16 -0.04 2.70 2.63 3d60A1 TRP 17 H 0.13 0.21 0.04 -0.55 7.97 7.80 3d60A1 TRP 17 HA -0.06 0.22 0.81 -0.75 4.62 4.84 3d60A1 TRP 17 HB2 -0.04 -0.02 0.17 -0.04 3.23 3.29 3d60A1 TRP 17 HB3 -0.08 0.16 0.22 -0.04 3.23 3.49 3d60A1 TRP 17 HD1 0.01 0.04 -0.06 -0.04 7.22 7.18 3d60A1 TRP 17 HE1 0.08 0.41 0.00 -0.04 10.20 10.65 3d60A1 TRP 17 HE3 -0.08 0.01 -0.09 -0.04 7.59 7.40 3d60A1 TRP 17 HZ2 0.10 -0.11 -0.15 -0.04 7.44 7.24 3d60A1 TRP 17 HZ3 -0.18 0.17 -0.10 -0.04 7.13 6.98 3d60A1 TRP 17 HH2 -0.17 -0.03 -0.16 -0.04 7.19 6.79 3d60A1 SER 18 H -0.02 0.14 -0.50 -0.55 8.46 7.53 3d60A1 SER 18 HA 0.06 0.13 0.68 -0.75 4.49 4.61 3d60A1 SER 18 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.97 3d60A1 SER 18 HB3 0.02 0.04 0.07 -0.04 3.93 4.01 3d60A1 LEU 19 H 0.07 0.28 -0.06 -0.55 8.37 8.12 3d60A1 LEU 19 HA 0.01 0.13 0.39 -0.75 4.35 4.12 3d60A1 LEU 19 HB2 0.04 -0.03 -0.03 -0.04 1.64 1.58 3d60A1 LEU 19 HB3 0.20 0.04 0.02 -0.04 1.64 1.86 3d60A1 LEU 19 HG 0.10 0.11 0.04 -0.04 1.64 1.85 3d60A1 LEU 19 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.68 3d60A1 LEU 19 HD23 0.41 -0.02 -0.05 -0.04 0.89 1.18 3d60A1 LYS 20 H -0.00 0.59 0.35 -0.55 8.42 8.80 3d60A1 LYS 20 HA 0.03 0.12 0.58 -0.75 4.32 4.29 3d60A1 LYS 20 HB2 -0.05 -0.08 0.08 -0.04 1.87 1.79 3d60A1 LYS 20 HB3 -0.07 0.11 0.01 -0.04 1.79 1.80 3d60A1 LYS 20 HG2 -0.46 0.07 -0.16 -0.04 1.46 0.87 3d60A1 LYS 20 HG3 -0.62 -0.11 -0.08 -0.04 1.46 0.60 3d60A1 LYS 20 HD2 -0.57 -0.06 -0.08 -0.04 1.69 0.95 3d60A1 LYS 20 HD3 -0.12 -0.05 -0.05 -0.04 1.68 1.42 3d60A1 LYS 20 HE2 -0.07 0.02 -0.10 -0.04 2.99 2.79 3d60A1 LYS 20 HE3 -0.15 0.28 -0.11 -0.04 2.99 2.97 3d60A1 GLY 21 H 0.06 0.16 0.18 -0.55 8.43 8.28 3d60A1 GLY 21 HA2 0.08 -0.02 0.37 -0.51 4.01 3.93 3d60A1 GLY 21 HA3 0.12 0.31 0.98 -0.51 4.01 4.91 3d60A1 ASP 22 H 0.17 0.66 0.22 -0.55 8.40 8.90 3d60A1 ASP 22 HA 0.13 0.04 0.68 -0.75 4.63 4.72 3d60A1 ASP 22 HB2 0.17 -0.02 0.08 -0.04 2.71 2.90 3d60A1 ASP 22 HB3 0.15 0.04 0.07 -0.04 2.70 2.92 3d60A1 LEU 23 H 0.12 0.17 0.11 -0.55 8.37 8.22 3d60A1 LEU 23 HA -0.05 0.26 0.79 -0.75 4.35 4.60 3d60A1 LEU 23 HB2 0.05 -0.00 -0.04 -0.04 1.64 1.60 3d60A1 LEU 23 HB3 -0.07 0.03 0.07 -0.04 1.64 1.62 3d60A1 LEU 23 HG 0.10 -0.00 -0.68 -0.04 1.64 1.02 3d60A1 LEU 23 HD13 0.06 0.01 -0.28 -0.04 0.93 0.69 3d60A1 LEU 23 HD23 0.08 0.04 -0.33 -0.04 0.89 0.65 3d60A1 TRP 24 H 0.24 -0.00 -0.03 -0.55 7.97 7.63 3d60A1 TRP 24 HA -0.05 0.23 0.59 -0.75 4.62 4.63 3d60A1 TRP 24 HB2 0.01 -0.06 0.11 -0.04 3.23 3.25 3d60A1 TRP 24 HB3 0.00 -0.04 0.08 -0.04 3.23 3.24 3d60A1 TRP 24 HD1 0.03 -0.04 -0.00 -0.04 7.22 7.16 3d60A1 TRP 24 HE1 0.02 -0.05 0.03 -0.04 10.20 10.16 3d60A1 TRP 24 HE3 0.02 0.01 -0.52 -0.04 7.59 7.06 3d60A1 TRP 24 HZ2 0.00 -0.04 -0.02 -0.04 7.44 7.34 3d60A1 TRP 24 HZ3 0.24 0.16 -0.04 -0.04 7.13 7.45 3d60A1 TRP 24 HH2 0.04 -0.05 -0.07 -0.04 7.19 7.08 3d60A1 ALA 25 H -0.97 0.69 0.17 -0.55 8.40 7.75 3d60A1 ALA 25 HA -0.56 0.03 0.37 -0.75 4.34 3.44 3d60A1 ALA 25 HB3 -0.55 0.04 -0.28 -0.04 1.41 0.59 3d60A1 HIS 26 H -0.12 0.28 0.09 -0.55 8.41 8.12 3d60A1 HIS 26 HA -0.88 0.14 0.84 -0.75 4.63 3.97 3d60A1 HIS 26 HB2 -0.62 0.02 -0.01 -0.04 3.26 2.61 3d60A1 HIS 26 HB3 -0.15 0.01 0.12 -0.04 3.20 3.13 3d60A1 HIS 26 HD2 -0.38 -0.03 0.02 -0.04 6.97 6.54 3d60A1 HIS 26 HE1 -0.30 -0.01 -0.03 -0.04 7.75 7.36 3d60A1 ALA 27 H -0.16 0.15 0.09 -0.55 8.40 7.94 3d60A1 ALA 27 HA 0.04 0.24 0.40 -0.75 4.34 4.27 3d60A1 ALA 27 HB3 -0.09 -0.01 0.12 -0.04 1.41 1.38 3d60A1 PRO 28 HA 0.15 0.35 0.71 -0.51 4.44 5.14 3d60A1 PRO 28 HB2 -0.12 0.03 -0.17 -0.04 2.28 1.98 3d60A1 PRO 28 HB3 -0.15 -0.07 -0.19 -0.04 2.02 1.57 3d60A1 PRO 28 HG2 -0.13 0.06 -0.11 -0.04 2.03 1.80 3d60A1 PRO 28 HG3 -0.22 0.02 -0.18 -0.04 2.03 1.61 3d60A1 PRO 28 HD2 -0.04 0.16 0.00 -0.04 3.68 3.75 3d60A1 PRO 28 HD3 -0.13 -0.06 -0.43 -0.04 3.65 2.99 3d60A1 VAL 29 H 0.23 0.49 0.38 -0.55 8.24 8.79 3d60A1 VAL 29 HA 0.26 0.14 0.76 -0.75 4.13 4.53 3d60A1 VAL 29 HB 0.41 -0.05 0.09 -0.04 2.12 2.52 3d60A1 VAL 29 HG13 0.33 0.02 -0.05 -0.04 0.97 1.23 3d60A1 VAL 29 HG23 0.37 -0.01 -0.15 -0.04 0.95 1.12 3d60A1 ILE 30 H 0.28 0.21 0.16 -0.55 8.25 8.35 3d60A1 ILE 30 HA 0.29 0.41 1.21 -0.75 4.18 5.33 3d60A1 ILE 30 HB -0.03 -0.03 -0.05 -0.04 1.89 1.73 3d60A1 ILE 30 HG12 0.05 0.06 -0.23 -0.04 1.49 1.33 3d60A1 ILE 30 HG13 0.08 -0.08 -0.47 -0.04 1.21 0.70 3d60A1 ILE 30 HG23 0.58 0.01 -0.15 -0.04 0.93 1.32 3d60A1 ILE 30 HD13 0.10 -0.01 -0.18 -0.04 0.88 0.75 3d60A1 ALA 31 H 0.35 0.55 0.34 -0.55 8.40 9.09 3d60A1 ALA 31 HA -0.13 0.17 0.64 -0.75 4.34 4.25 3d60A1 ALA 31 HB3 0.32 0.01 -0.13 -0.04 1.41 1.56 3d60A1 LYS 32 H -0.45 0.37 0.15 -0.55 8.42 7.94 3d60A1 LYS 32 HA -0.14 0.24 1.02 -0.75 4.32 4.69 3d60A1 LYS 32 HB2 -0.86 -0.06 -0.13 -0.04 1.87 0.77 3d60A1 LYS 32 HB3 -0.81 0.10 0.11 -0.04 1.79 1.15 3d60A1 LYS 32 HG2 -0.43 -0.02 -0.33 -0.04 1.46 0.64 3d60A1 LYS 32 HG3 -0.73 0.13 -0.30 -0.04 1.46 0.51 3d60A1 LYS 32 HD2 -2.36 -0.06 -0.18 -0.04 1.69 -0.96 3d60A1 LYS 32 HD3 -0.58 0.01 -0.07 -0.04 1.68 1.00 3d60A1 LYS 32 HE2 -0.40 0.02 -0.22 -0.04 2.99 2.35 3d60A1 LYS 32 HE3 -0.12 -0.09 -0.11 -0.04 2.99 2.63 3d60A1 GLU 33 H 0.01 0.65 0.11 -0.55 8.60 8.82 3d60A1 GLU 33 HA -0.10 0.13 0.80 -0.75 4.29 4.36 3d60A1 GLU 33 HB2 -0.04 0.07 -0.13 -0.04 2.09 1.94 3d60A1 GLU 33 HB3 0.12 -0.02 0.06 -0.04 1.99 2.10 3d60A1 GLU 33 HG2 0.01 -0.03 -0.23 -0.04 2.34 2.04 3d60A1 GLU 33 HG3 -0.01 0.07 0.01 -0.04 2.34 2.37 3d60A1 GLY 34 H -0.08 0.16 0.05 -0.55 8.43 8.01 3d60A1 GLY 34 HA2 -0.04 0.03 0.32 -0.51 4.01 3.81 3d60A1 GLY 34 HA3 -0.02 0.00 0.52 -0.51 4.01 4.00 3d60A1 SER 35 H -0.02 0.09 0.20 -0.55 8.46 8.19 3d60A1 SER 35 HA -0.01 0.18 0.63 -0.75 4.49 4.54 3d60A1 SER 35 HB2 0.02 0.05 0.18 -0.04 3.95 4.17 3d60A1 SER 35 HB3 0.00 -0.05 0.07 -0.04 3.93 3.92 3d60A1 ARG 36 H -0.04 0.35 -0.20 -0.55 8.46 8.01 3d60A1 ARG 36 HA -0.03 0.25 1.01 -0.75 4.34 4.81 3d60A1 ARG 36 HB2 0.03 0.04 0.10 -0.04 1.90 2.02 3d60A1 ARG 36 HB3 -0.53 0.06 -0.02 -0.04 1.80 1.27 3d60A1 ARG 36 HG2 -0.02 -0.13 -0.11 -0.04 1.67 1.37 3d60A1 ARG 36 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.59 3d60A1 ARG 36 HD2 -0.16 0.02 -0.03 -0.04 3.22 3.01 3d60A1 ARG 36 HD3 -0.09 0.08 -0.06 -0.04 3.22 3.11 3d60A1 TRP 37 H 0.06 0.69 0.38 -0.55 7.97 8.55 3d60A1 TRP 37 HA 0.04 0.21 0.87 -0.75 4.62 4.99 3d60A1 TRP 37 HB2 -0.42 -0.17 -0.01 -0.04 3.23 2.59 3d60A1 TRP 37 HB3 0.27 0.06 -0.09 -0.04 3.23 3.42 3d60A1 TRP 37 HD1 -0.14 0.19 -0.36 -0.04 7.22 6.86 3d60A1 TRP 37 HE1 0.01 0.07 -0.23 -0.04 10.20 10.00 3d60A1 TRP 37 HE3 0.50 0.03 -0.18 -0.04 7.59 7.90 3d60A1 TRP 37 HZ2 0.22 -0.05 -0.15 -0.04 7.44 7.41 3d60A1 TRP 37 HZ3 0.41 0.01 -0.18 -0.04 7.13 7.33 3d60A1 TRP 37 HH2 0.77 -0.06 -0.17 -0.04 7.19 7.69 3d60A1 TYR 38 H 0.48 0.65 0.36 -0.55 8.29 9.23 3d60A1 TYR 38 HA 0.33 0.25 1.12 -0.75 4.56 5.51 3d60A1 TYR 38 HB2 0.22 -0.02 0.02 -0.04 3.06 3.24 3d60A1 TYR 38 HB3 -0.19 0.05 -0.03 -0.04 2.98 2.76 3d60A1 TYR 38 HD2 0.04 0.07 -0.16 -0.04 7.15 7.06 3d60A1 TYR 38 HE2 -0.02 -0.03 -0.10 -0.04 6.85 6.66 3d60A1 VAL 39 H 0.20 0.66 0.32 -0.55 8.24 8.87 3d60A1 VAL 39 HA 0.11 0.42 1.11 -0.75 4.13 5.02 3d60A1 VAL 39 HB -0.22 -0.11 -0.01 -0.04 2.12 1.74 3d60A1 VAL 39 HG13 -0.06 -0.00 -0.31 -0.04 0.97 0.55 3d60A1 VAL 39 HG23 -0.79 -0.00 -0.25 -0.04 0.95 -0.14 3d60A1 PHE 40 H 0.34 0.57 0.28 -0.55 8.34 8.98 3d60A1 PHE 40 HA 0.12 0.34 1.00 -0.75 4.62 5.32 3d60A1 PHE 40 HB2 0.16 -0.02 -0.00 -0.04 3.15 3.24 3d60A1 PHE 40 HB3 0.06 0.02 -0.04 -0.04 3.06 3.06 3d60A1 PHE 40 HD2 0.05 0.05 -0.21 -0.04 7.28 7.13 3d60A1 PHE 40 HE2 0.11 -0.02 -0.20 -0.04 7.38 7.23 3d60A1 PHE 40 HZ 0.21 -0.04 -0.16 -0.04 7.32 7.29 3d60A1 HIS 41 H 0.01 0.57 0.22 -0.55 8.41 8.66 3d60A1 HIS 41 HA 0.18 0.34 0.68 -0.75 4.63 5.08 3d60A1 HIS 41 HB2 0.07 0.12 -0.01 -0.04 3.26 3.41 3d60A1 HIS 41 HB3 0.05 -0.02 -0.34 -0.04 3.20 2.85 3d60A1 HIS 41 HD2 0.05 -0.02 -0.43 -0.04 6.97 6.53 3d60A1 HIS 41 HE1 0.40 -0.06 -0.07 -0.04 7.75 7.98 3d60A1 THR 42 H 0.34 0.60 0.30 -0.55 8.28 8.97 3d60A1 THR 42 HA 0.26 0.20 0.61 -0.75 4.39 4.70 3d60A1 THR 42 HB 0.31 -0.05 0.17 -0.04 4.32 4.71 3d60A1 THR 42 HG23 0.11 0.00 -0.09 -0.04 1.22 1.21 3d60A1 GLY 43 H 0.15 0.54 0.43 -0.55 8.43 9.00 3d60A1 GLY 43 HA2 -0.22 -0.02 0.33 -0.51 4.01 3.59 3d60A1 GLY 43 HA3 -0.10 0.21 0.67 -0.51 4.01 4.27 3d60A1 SER 44 H -0.63 0.15 0.11 -0.55 8.46 7.55 3d60A1 SER 44 HA -0.33 0.15 0.30 -0.75 4.49 3.86 3d60A1 SER 44 HB2 -0.55 0.04 0.10 -0.04 3.95 3.50 3d60A1 SER 44 HB3 -0.47 0.09 -0.01 -0.04 3.93 3.50 3d60A1 GLY 45 H -0.11 0.56 0.43 -0.55 8.43 8.76 3d60A1 GLY 45 HA2 0.05 -0.01 0.38 -0.51 4.01 3.92 3d60A1 GLY 45 HA3 -0.03 0.21 0.38 -0.51 4.01 4.06 3d60A1 ILE 46 H -0.05 0.34 -0.46 -0.55 8.25 7.52 3d60A1 ILE 46 HA 0.00 0.10 0.34 -0.75 4.18 3.87 3d60A1 ILE 46 HB -0.15 0.09 0.47 -0.04 1.89 2.25 3d60A1 ILE 46 HG12 0.03 0.05 -0.14 -0.04 1.49 1.39 3d60A1 ILE 46 HG13 -0.10 -0.14 -0.37 -0.04 1.21 0.56 3d60A1 ILE 46 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 3d60A1 ILE 46 HD13 -0.32 -0.00 -0.18 -0.04 0.88 0.34 3d60A1 GLN 47 H -0.15 0.36 0.02 -0.55 8.47 8.15 3d60A1 GLN 47 HA 0.10 0.21 0.66 -0.75 4.36 4.58 3d60A1 GLN 47 HB2 -0.97 0.03 -0.06 -0.04 2.15 1.11 3d60A1 GLN 47 HB3 -0.11 0.03 -0.03 -0.04 2.02 1.88 3d60A1 GLN 47 HG2 -0.14 -0.19 -0.14 -0.04 2.40 1.89 3d60A1 GLN 47 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.32 3d60A1 GLN 47 HE21 0.32 0.01 -0.00 -0.04 6.97 7.26 3d60A1 GLN 47 HE22 0.16 -0.01 0.01 -0.04 7.69 7.81 3d60A1 ILE 48 H 0.10 0.52 0.21 -0.55 8.25 8.54 3d60A1 ILE 48 HA -0.09 0.40 1.14 -0.75 4.18 4.87 3d60A1 ILE 48 HB 0.05 -0.15 -0.14 -0.04 1.89 1.61 3d60A1 ILE 48 HG12 0.02 0.08 -0.27 -0.04 1.49 1.27 3d60A1 ILE 48 HG13 0.07 0.02 -0.41 -0.04 1.21 0.84 3d60A1 ILE 48 HG23 -0.15 0.01 -0.10 -0.04 0.93 0.65 3d60A1 ILE 48 HD13 0.16 -0.02 -0.28 -0.04 0.88 0.71 3d60A1 LYS 49 H 0.04 0.68 0.40 -0.55 8.42 8.99 3d60A1 LYS 49 HA 0.21 0.15 0.98 -0.75 4.32 4.90 3d60A1 LYS 49 HB2 0.15 -0.05 0.00 -0.04 1.87 1.93 3d60A1 LYS 49 HB3 0.43 -0.02 -0.05 -0.04 1.79 2.11 3d60A1 LYS 49 HG2 0.24 -0.05 -0.17 -0.04 1.46 1.44 3d60A1 LYS 49 HG3 0.31 -0.01 -0.36 -0.04 1.46 1.36 3d60A1 LYS 49 HD2 -0.20 -0.06 -0.18 -0.04 1.69 1.21 3d60A1 LYS 49 HD3 0.09 0.16 -0.13 -0.04 1.68 1.76 3d60A1 LYS 49 HE2 -0.37 -0.05 -0.20 -0.04 2.99 2.33 3d60A1 LYS 49 HE3 -0.21 -0.06 -0.34 -0.04 2.99 2.34 3d60A1 THR 50 H 0.23 0.58 0.37 -0.55 8.28 8.91 3d60A1 THR 50 HA 0.13 0.35 1.09 -0.75 4.39 5.21 3d60A1 THR 50 HB 0.07 -0.01 -0.08 -0.04 4.32 4.26 3d60A1 THR 50 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.06 3d60A1 SER 51 H -0.31 0.61 0.36 -0.55 8.46 8.57 3d60A1 SER 51 HA -0.42 0.18 0.79 -0.75 4.49 4.28 3d60A1 SER 51 HB2 -2.09 0.16 -0.28 -0.04 3.95 1.69 3d60A1 SER 51 HB3 -1.73 0.01 -0.13 -0.04 3.93 2.04 3d60A1 GLU 52 H -0.30 0.17 0.25 -0.55 8.60 8.17 3d60A1 GLU 52 HA -0.05 0.24 0.76 -0.75 4.29 4.48 3d60A1 GLU 52 HB2 -0.19 -0.07 0.17 -0.04 2.09 1.95 3d60A1 GLU 52 HB3 -0.09 0.06 0.08 -0.04 1.99 1.99 3d60A1 GLU 52 HG2 -0.14 -0.04 0.04 -0.04 2.34 2.16 3d60A1 GLU 52 HG3 -0.12 0.01 0.04 -0.04 2.34 2.23 3d60A1 ASP 53 H -0.41 -0.09 0.13 -0.55 8.40 7.48 3d60A1 ASP 53 HA -0.17 0.35 0.91 -0.75 4.63 4.96 3d60A1 ASP 53 HB2 -0.29 0.08 0.08 -0.04 2.71 2.53 3d60A1 ASP 53 HB3 -0.18 0.07 -0.01 -0.04 2.70 2.54 3d60A1 GLY 54 H -1.04 -0.02 -0.15 -0.55 8.43 6.67 3d60A1 GLY 54 HA2 -1.12 0.05 0.10 -0.51 4.01 2.52 3d60A1 GLY 54 HA3 -1.82 0.22 0.43 -0.51 4.01 2.32 3d60A1 VAL 55 H -0.55 -0.21 -0.33 -0.55 8.24 6.59 3d60A1 VAL 55 HA -0.00 0.28 0.77 -0.75 4.13 4.42 3d60A1 VAL 55 HB -0.12 -0.12 -0.03 -0.04 2.12 1.80 3d60A1 VAL 55 HG13 -0.22 -0.03 -0.26 -0.04 0.97 0.43 3d60A1 VAL 55 HG23 -0.50 0.05 -0.21 -0.04 0.95 0.25 3d60A1 HIS 56 H -0.18 -0.12 0.09 -0.55 8.41 7.65 3d60A1 HIS 56 HA -0.08 0.30 0.82 -0.75 4.63 4.91 3d60A1 HIS 56 HB2 -0.24 -0.16 0.20 -0.04 3.26 3.02 3d60A1 HIS 56 HB3 -0.12 0.08 -0.00 -0.04 3.20 3.11 3d60A1 HIS 56 HD2 -0.05 0.01 -0.04 -0.04 6.97 6.84 3d60A1 HIS 56 HE1 -0.12 0.03 -0.04 -0.04 7.75 7.58 3d60A1 TRP 57 H 0.20 0.69 0.31 -0.55 7.97 8.63 3d60A1 TRP 57 HA 0.01 0.27 1.01 -0.75 4.62 5.15 3d60A1 TRP 57 HB2 0.00 0.05 -0.09 -0.04 3.23 3.15 3d60A1 TRP 57 HB3 0.02 0.03 -0.10 -0.04 3.23 3.14 3d60A1 TRP 57 HD1 -0.04 0.12 -0.28 -0.04 7.22 6.98 3d60A1 TRP 57 HE1 -0.02 0.31 -0.36 -0.04 10.20 10.09 3d60A1 TRP 57 HE3 0.03 -0.01 -0.42 -0.04 7.59 7.15 3d60A1 TRP 57 HZ2 0.06 0.10 -0.19 -0.04 7.44 7.37 3d60A1 TRP 57 HZ3 0.09 0.03 -0.56 -0.04 7.13 6.65 3d60A1 TRP 57 HH2 0.33 0.01 -0.37 -0.04 7.19 7.11 3d60A1 GLU 58 H 0.22 0.57 0.37 -0.55 8.60 9.21 3d60A1 GLU 58 HA 0.13 0.02 1.00 -0.75 4.29 4.69 3d60A1 GLU 58 HB2 0.04 -0.04 -0.10 -0.04 2.09 1.94 3d60A1 GLU 58 HB3 0.05 0.01 0.07 -0.04 1.99 2.08 3d60A1 GLU 58 HG2 0.06 0.18 0.06 -0.04 2.34 2.60 3d60A1 GLU 58 HG3 0.06 -0.05 0.12 -0.04 2.34 2.43 3d60A1 ASN 59 H 0.13 0.06 0.23 -0.55 8.53 8.39 3d60A1 ASN 59 HA 0.18 0.12 0.67 -0.75 4.76 4.97 3d60A1 ASN 59 HB2 0.11 -0.08 0.20 -0.04 2.88 3.07 3d60A1 ASN 59 HB3 0.15 0.18 0.12 -0.04 2.79 3.20 3d60A1 ASN 59 HD21 0.14 -0.04 0.03 -0.04 7.03 7.11 3d60A1 ASN 59 HD22 0.11 -0.01 0.07 -0.04 7.74 7.87 3d60A1 MET 60 H 0.12 0.74 0.37 -0.55 8.47 9.15 3d60A1 MET 60 HA 0.02 0.12 0.83 -0.75 4.52 4.73 3d60A1 MET 60 HB2 0.07 0.09 -0.06 -0.04 2.15 2.21 3d60A1 MET 60 HB3 0.01 -0.17 0.16 -0.04 2.03 1.99 3d60A1 MET 60 HG2 0.08 0.05 -0.20 -0.04 2.63 2.52 3d60A1 MET 60 HG3 0.08 -0.02 -0.10 -0.04 2.56 2.48 3d60A1 MET 60 HE3 0.03 -0.00 -0.21 -0.04 2.10 1.87 3d60A1 GLY 61 H -0.06 0.06 0.06 -0.55 8.43 7.94 3d60A1 GLY 61 HA2 -0.47 0.17 0.68 -0.51 4.01 3.88 3d60A1 GLY 61 HA3 -0.47 -0.02 0.42 -0.51 4.01 3.43 3d60A1 TRP 62 H -0.56 0.27 0.18 -0.55 7.97 7.31 3d60A1 TRP 62 HA -0.05 0.17 0.61 -0.75 4.62 4.60 3d60A1 TRP 62 HB2 -0.06 0.13 -0.12 -0.04 3.23 3.13 3d60A1 TRP 62 HB3 -0.05 0.02 -0.13 -0.04 3.23 3.02 3d60A1 TRP 62 HD1 0.01 -0.05 -0.78 -0.04 7.22 6.35 3d60A1 TRP 62 HE1 0.03 -0.06 -0.07 -0.04 10.20 10.06 3d60A1 TRP 62 HE3 -0.01 0.15 -0.26 -0.04 7.59 7.43 3d60A1 TRP 62 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.38 3d60A1 TRP 62 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 3d60A1 TRP 62 HH2 0.01 -0.03 -0.02 -0.04 7.19 7.10 3d60A1 VAL 63 H -0.01 0.62 0.22 -0.55 8.24 8.52 3d60A1 VAL 63 HA -0.37 0.00 0.53 -0.75 4.13 3.53 3d60A1 VAL 63 HB -0.60 0.21 0.23 -0.04 2.12 1.91 3d60A1 VAL 63 HG13 -1.52 -0.03 -0.15 -0.04 0.97 -0.78 3d60A1 VAL 63 HG23 -0.89 -0.00 -0.04 -0.04 0.95 -0.03 3d60A1 PHE 64 H 0.07 0.54 0.14 -0.55 8.34 8.55 3d60A1 PHE 64 HA 0.10 0.25 1.02 -0.75 4.62 5.24 3d60A1 PHE 64 HB2 -0.05 -0.08 0.12 -0.04 3.15 3.10 3d60A1 PHE 64 HB3 -0.02 0.09 -0.15 -0.04 3.06 2.94 3d60A1 PHE 64 HD2 -0.13 0.03 -0.03 -0.04 7.28 7.10 3d60A1 PHE 64 HE2 -0.33 -0.01 -0.15 -0.04 7.38 6.85 3d60A1 PHE 64 HZ 0.18 0.00 -0.14 -0.04 7.32 7.33 3d60A1 PRO 65 HA 0.65 0.05 0.36 -0.51 4.44 4.99 3d60A1 PRO 65 HB2 0.25 -0.01 -0.00 -0.04 2.28 2.47 3d60A1 PRO 65 HB3 0.35 0.02 0.07 -0.04 2.02 2.42 3d60A1 PRO 65 HG2 0.18 -0.02 0.09 -0.04 2.03 2.23 3d60A1 PRO 65 HG3 0.16 0.04 0.08 -0.04 2.03 2.27 3d60A1 PRO 65 HD2 0.27 0.14 0.30 -0.04 3.68 4.35 3d60A1 PRO 65 HD3 0.23 0.23 0.06 -0.04 3.65 4.13 3d60A1 SER 66 H 0.17 0.23 -0.23 -0.55 8.46 8.08 3d60A1 SER 66 HA 0.00 0.12 0.70 -0.75 4.49 4.55 3d60A1 SER 66 HB2 -0.02 0.03 -0.02 -0.04 3.95 3.90 3d60A1 SER 66 HB3 0.04 0.02 -0.13 -0.04 3.93 3.83 3d60A1 LEU 67 H -0.10 0.11 0.04 -0.55 8.37 7.88 3d60A1 LEU 67 HA -0.38 0.13 0.49 -0.75 4.35 3.84 3d60A1 LEU 67 HB2 -0.19 -0.01 0.04 -0.04 1.64 1.43 3d60A1 LEU 67 HB3 -0.36 0.05 0.01 -0.04 1.64 1.29 3d60A1 LEU 67 HG -0.05 -0.04 0.04 -0.04 1.64 1.55 3d60A1 LEU 67 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 3d60A1 LEU 67 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 3d60A1 PRO 68 HA -0.37 0.06 0.45 -0.51 4.44 4.07 3d60A1 PRO 68 HB2 -1.72 -0.07 0.05 -0.04 2.28 0.49 3d60A1 PRO 68 HB3 -0.34 0.02 0.12 -0.04 2.02 1.77 3d60A1 PRO 68 HG2 -0.70 0.04 0.07 -0.04 2.03 1.40 3d60A1 PRO 68 HG3 -0.47 0.11 0.12 -0.04 2.03 1.75 3d60A1 PRO 68 HD2 -1.64 0.07 0.17 -0.04 3.68 2.24 3d60A1 PRO 68 HD3 -0.91 0.25 0.25 -0.04 3.65 3.20 3d60A1 ASP 69 H -0.19 0.16 0.18 -0.55 8.40 8.00 3d60A1 ASP 69 HA -0.20 0.17 0.42 -0.75 4.63 4.26 3d60A1 ASP 69 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 3d60A1 ASP 69 HB3 -0.03 0.02 0.04 -0.04 2.70 2.69 3d60A1 TRP 70 H -0.05 0.08 -0.23 -0.55 7.97 7.22 3d60A1 TRP 70 HA 0.02 0.09 0.29 -0.75 4.62 4.27 3d60A1 TRP 70 HB2 0.15 0.04 0.05 -0.04 3.23 3.43 3d60A1 TRP 70 HB3 0.03 0.01 0.06 -0.04 3.23 3.29 3d60A1 TRP 70 HD1 -0.04 -0.01 0.01 -0.04 7.22 7.14 3d60A1 TRP 70 HE1 0.01 -0.00 -0.02 -0.04 10.20 10.15 3d60A1 TRP 70 HE3 0.35 -0.04 -0.44 -0.04 7.59 7.42 3d60A1 TRP 70 HZ2 0.23 0.03 -0.16 -0.04 7.44 7.50 3d60A1 TRP 70 HZ3 -0.30 0.02 -0.19 -0.04 7.13 6.62 3d60A1 TRP 70 HH2 -0.14 0.03 -0.27 -0.04 7.19 6.76 3d60A1 TYR 71 H -0.64 0.35 -0.54 -0.55 8.29 6.91 3d60A1 TYR 71 HA -0.24 0.03 0.29 -0.75 4.56 3.88 3d60A1 TYR 71 HB2 -0.31 0.10 -0.01 -0.04 3.06 2.80 3d60A1 TYR 71 HB3 -0.25 0.00 -0.06 -0.04 2.98 2.63 3d60A1 TYR 71 HD2 -1.41 -0.04 -0.10 -0.04 7.15 5.56 3d60A1 TYR 71 HE2 -0.78 -0.02 -0.06 -0.04 6.85 5.95 3d60A1 LYS 72 H 0.01 0.39 -0.25 -0.55 8.42 8.02 3d60A1 LYS 72 HA 0.04 0.11 0.08 -0.75 4.32 3.80 3d60A1 LYS 72 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 3d60A1 LYS 72 HB3 0.01 0.11 0.05 -0.04 1.79 1.91 3d60A1 LYS 72 HG2 0.00 -0.03 -0.17 -0.04 1.46 1.23 3d60A1 LYS 72 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 3d60A1 LYS 72 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3d60A1 LYS 72 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.58 3d60A1 LYS 72 HE2 -0.01 0.10 0.04 -0.04 2.99 3.09 3d60A1 LYS 72 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 3d60A1 GLN 73 H 0.15 0.36 -0.53 -0.55 8.47 7.90 3d60A1 GLN 73 HA -0.06 0.03 0.41 -0.75 4.36 3.99 3d60A1 GLN 73 HB2 0.03 -0.07 0.08 -0.04 2.15 2.15 3d60A1 GLN 73 HB3 -0.22 0.09 0.01 -0.04 2.02 1.85 3d60A1 GLN 73 HG2 -0.17 -0.04 -0.00 -0.04 2.40 2.15 3d60A1 GLN 73 HG3 -0.36 0.00 0.00 -0.04 2.39 2.00 3d60A1 GLN 73 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 3d60A1 GLN 73 HE22 -0.13 -0.01 0.04 -0.04 7.69 7.55 3d60A1 TYR 74 H 0.27 0.39 -0.27 -0.55 8.29 8.13 3d60A1 TYR 74 HA 0.02 0.16 0.90 -0.75 4.56 4.88 3d60A1 TYR 74 HB2 0.09 0.05 -0.01 -0.04 3.06 3.16 3d60A1 TYR 74 HB3 0.05 0.00 -0.12 -0.04 2.98 2.88 3d60A1 TYR 74 HD2 0.11 0.10 -0.04 -0.04 7.15 7.27 3d60A1 TYR 74 HE2 -0.45 -0.03 -0.09 -0.04 6.85 6.24 3d60A1 VAL 75 H 0.13 0.58 -0.03 -0.55 8.24 8.36 3d60A1 VAL 75 HA 0.03 0.14 0.78 -0.75 4.13 4.32 3d60A1 VAL 75 HB -0.03 -0.01 0.07 -0.04 2.12 2.11 3d60A1 VAL 75 HG13 -0.05 -0.05 -0.07 -0.04 0.97 0.76 3d60A1 VAL 75 HG23 -0.03 0.04 -0.35 -0.04 0.95 0.57 3d60A1 PRO 76 HA 0.01 0.08 0.48 -0.51 4.44 4.51 3d60A1 PRO 76 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.21 3d60A1 PRO 76 HB3 0.00 0.16 0.11 -0.04 2.02 2.25 3d60A1 PRO 76 HG2 0.01 -0.08 0.03 -0.04 2.03 1.94 3d60A1 PRO 76 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 3d60A1 PRO 76 HD2 0.02 0.12 -0.06 -0.04 3.68 3.72 3d60A1 PRO 76 HD3 0.01 0.25 -0.32 -0.04 3.65 3.56 3d60A1 GLU 77 H 0.01 0.06 -0.30 -0.55 8.60 7.83 3d60A1 GLU 77 HA 0.01 0.12 0.40 -0.75 4.29 4.07 3d60A1 GLU 77 HB2 0.02 -0.01 -0.03 -0.04 2.09 2.03 3d60A1 GLU 77 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 3d60A1 GLU 77 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 3d60A1 GLU 77 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 3d60A1 LYS 78 H 0.00 0.32 -0.40 -0.55 8.42 7.79 3d60A1 LYS 78 HA 0.02 -0.10 0.41 -0.75 4.32 3.89 3d60A1 LYS 78 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.79 3d60A1 LYS 78 HB3 -0.01 0.09 0.06 -0.04 1.79 1.88 3d60A1 LYS 78 HG2 -0.00 0.10 -0.09 -0.04 1.46 1.43 3d60A1 LYS 78 HG3 -0.01 -0.09 0.10 -0.04 1.46 1.42 3d60A1 LYS 78 HD2 -0.17 -0.03 0.03 -0.04 1.69 1.48 3d60A1 LYS 78 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.51 3d60A1 LYS 78 HE2 -0.16 -0.05 0.01 -0.04 2.99 2.74 3d60A1 LYS 78 HE3 -0.01 0.20 0.03 -0.04 2.99 3.16 3d60A1 ASP 79 H 0.02 -0.02 0.27 -0.55 8.40 8.13 3d60A1 ASP 79 HA 0.00 0.28 0.97 -0.75 4.63 5.13 3d60A1 ASP 79 HB2 0.01 -0.04 0.13 -0.04 2.71 2.76 3d60A1 ASP 79 HB3 0.01 0.10 0.03 -0.04 2.70 2.80 3d60A1 GLU 80 H 0.03 0.02 0.14 -0.55 8.60 8.24 3d60A1 GLU 80 HA 0.02 0.27 0.95 -0.75 4.29 4.77 3d60A1 GLU 80 HB2 0.05 -0.12 0.16 -0.04 2.09 2.13 3d60A1 GLU 80 HB3 -0.00 0.08 0.05 -0.04 1.99 2.08 3d60A1 GLU 80 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 3d60A1 GLU 80 HG3 0.03 -0.06 0.10 -0.04 2.34 2.36 3d60A1 ASP 81 H 0.09 0.12 0.12 -0.55 8.40 8.18 3d60A1 ASP 81 HA 0.03 0.33 0.92 -0.75 4.63 5.16 3d60A1 ASP 81 HB2 -0.06 0.00 0.20 -0.04 2.71 2.81 3d60A1 ASP 81 HB3 -0.03 0.06 0.01 -0.04 2.70 2.70 3d60A1 HIS 82 H 0.28 0.08 -0.20 -0.55 8.41 8.02 3d60A1 HIS 82 HA 0.06 0.09 0.33 -0.75 4.63 4.35 3d60A1 HIS 82 HB2 0.23 -0.01 0.07 -0.04 3.26 3.50 3d60A1 HIS 82 HB3 0.32 0.05 -0.13 -0.04 3.20 3.41 3d60A1 HIS 82 HD2 0.07 0.05 -0.08 -0.04 6.97 6.98 3d60A1 HIS 82 HE1 -0.08 0.05 -0.00 -0.04 7.75 7.68 3d60A1 LEU 83 H 0.09 0.52 0.38 -0.55 8.37 8.82 3d60A1 LEU 83 HA -0.04 0.24 0.91 -0.75 4.35 4.69 3d60A1 LEU 83 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 3d60A1 LEU 83 HB3 0.10 0.06 0.01 -0.04 1.64 1.77 3d60A1 LEU 83 HG -0.00 -0.04 -0.06 -0.04 1.64 1.50 3d60A1 LEU 83 HD13 -0.16 -0.00 -0.13 -0.04 0.93 0.59 3d60A1 LEU 83 HD23 -0.14 0.03 -0.08 -0.04 0.89 0.66 3d60A1 TRP 84 H 0.13 0.61 0.31 -0.55 7.97 8.48 3d60A1 TRP 84 HA 0.17 0.16 1.16 -0.75 4.62 5.36 3d60A1 TRP 84 HB2 0.20 -0.03 -0.03 -0.04 3.23 3.33 3d60A1 TRP 84 HB3 0.21 -0.03 0.04 -0.04 3.23 3.41 3d60A1 TRP 84 HD1 0.12 -0.07 -0.78 -0.04 7.22 6.45 3d60A1 TRP 84 HE1 0.08 -0.01 -0.12 -0.04 10.20 10.10 3d60A1 TRP 84 HE3 0.22 0.00 -0.14 -0.04 7.59 7.64 3d60A1 TRP 84 HZ2 0.12 -0.07 -0.15 -0.04 7.44 7.30 3d60A1 TRP 84 HZ3 0.22 0.04 -0.19 -0.04 7.13 7.16 3d60A1 TRP 84 HH2 0.24 -0.06 -0.64 -0.04 7.19 6.69 3d60A1 ALA 85 H 0.44 0.04 0.17 -0.55 8.40 8.51 3d60A1 ALA 85 HA 0.33 0.24 0.48 -0.75 4.34 4.64 3d60A1 ALA 85 HB3 0.45 -0.02 0.08 -0.04 1.41 1.88 3d60A1 PRO 86 HA 0.31 0.31 0.75 -0.51 4.44 5.29 3d60A1 PRO 86 HB2 0.18 0.00 -0.08 -0.04 2.28 2.35 3d60A1 PRO 86 HB3 0.22 -0.08 -0.07 -0.04 2.02 2.05 3d60A1 PRO 86 HG2 0.30 0.16 -0.20 -0.04 2.03 2.24 3d60A1 PRO 86 HG3 0.26 -0.06 -0.38 -0.04 2.03 1.81 3d60A1 PRO 86 HD2 0.29 0.24 0.15 -0.04 3.68 4.32 3d60A1 PRO 86 HD3 0.28 -0.02 -0.32 -0.04 3.65 3.54 3d60A1 ASP 87 H 0.29 0.55 0.35 -0.55 8.40 9.05 3d60A1 ASP 87 HA 0.33 0.14 0.78 -0.75 4.63 5.12 3d60A1 ASP 87 HB2 0.24 0.42 -0.10 -0.04 2.71 3.22 3d60A1 ASP 87 HB3 0.28 -0.18 -0.01 -0.04 2.70 2.75 3d60A1 ILE 88 H 0.39 0.21 0.18 -0.55 8.25 8.48 3d60A1 ILE 88 HA 0.33 0.39 1.20 -0.75 4.18 5.35 3d60A1 ILE 88 HB 0.04 -0.04 -0.18 -0.04 1.89 1.66 3d60A1 ILE 88 HG12 0.28 -0.08 -0.20 -0.04 1.49 1.45 3d60A1 ILE 88 HG13 0.43 0.06 -0.22 -0.04 1.21 1.44 3d60A1 ILE 88 HG23 0.37 -0.02 -0.16 -0.04 0.93 1.08 3d60A1 ILE 88 HD13 0.21 0.04 -0.19 -0.04 0.88 0.89 3d60A1 CYS 89 H 0.48 0.48 0.39 -0.55 8.50 9.31 3d60A1 CYS 89 HA 0.63 0.30 0.73 -0.75 4.58 5.49 3d60A1 CYS 89 HB2 0.40 -0.03 0.17 -0.04 2.97 3.47 3d60A1 CYS 89 HB3 0.50 0.05 -0.09 -0.04 2.97 3.38 3d60A1 PHE 90 H 0.42 0.64 0.41 -0.55 8.34 9.26 3d60A1 PHE 90 HA -0.01 0.25 1.01 -0.75 4.62 5.11 3d60A1 PHE 90 HB2 -0.05 -0.01 -0.03 -0.04 3.15 3.01 3d60A1 PHE 90 HB3 0.03 0.06 0.19 -0.04 3.06 3.29 3d60A1 PHE 90 HD2 -0.78 0.10 -0.16 -0.04 7.28 6.40 3d60A1 PHE 90 HE2 -0.27 0.08 -0.18 -0.04 7.38 6.98 3d60A1 PHE 90 HZ -0.09 -0.01 -0.02 -0.04 7.32 7.15 3d60A1 TYR 91 H -0.05 0.83 0.28 -0.55 8.29 8.80 3d60A1 TYR 91 HA -0.24 0.04 0.78 -0.75 4.56 4.38 3d60A1 TYR 91 HB2 -0.03 0.03 -0.29 -0.04 3.06 2.73 3d60A1 TYR 91 HB3 0.07 0.07 -0.01 -0.04 2.98 3.06 3d60A1 TYR 91 HD2 -0.13 0.05 0.00 -0.04 7.15 7.03 3d60A1 TYR 91 HE2 -0.02 0.04 0.03 -0.04 6.85 6.85 3d60A1 ASN 92 H -0.54 0.15 0.15 -0.55 8.53 7.74 3d60A1 ASN 92 HA -0.37 0.00 0.37 -0.75 4.76 4.01 3d60A1 ASN 92 HB2 -0.27 0.19 -0.15 -0.04 2.88 2.61 3d60A1 ASN 92 HB3 -0.21 0.01 0.26 -0.04 2.79 2.80 3d60A1 ASN 92 HD21 -0.49 -0.03 -0.02 -0.04 7.03 6.45 3d60A1 ASN 92 HD22 -0.40 0.13 -0.07 -0.04 7.74 7.36 3d60A1 GLY 93 H -0.70 0.05 -0.19 -0.55 8.43 7.04 3d60A1 GLY 93 HA2 -0.23 -0.03 0.28 -0.51 4.01 3.52 3d60A1 GLY 93 HA3 -0.13 0.05 0.41 -0.51 4.01 3.83 3d60A1 ILE 94 H -0.33 0.41 -0.57 -0.55 8.25 7.22 3d60A1 ILE 94 HA -0.08 0.25 1.06 -0.75 4.18 4.66 3d60A1 ILE 94 HB -0.12 0.12 0.04 -0.04 1.89 1.89 3d60A1 ILE 94 HG12 -0.11 -0.04 -0.10 -0.04 1.49 1.20 3d60A1 ILE 94 HG13 -0.10 0.06 -0.24 -0.04 1.21 0.89 3d60A1 ILE 94 HG23 -0.58 -0.02 -0.20 -0.04 0.93 0.09 3d60A1 ILE 94 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 3d60A1 TYR 95 H 0.08 0.70 0.33 -0.55 8.29 8.84 3d60A1 TYR 95 HA 0.33 0.24 0.99 -0.75 4.56 5.36 3d60A1 TYR 95 HB2 -0.08 -0.05 0.08 -0.04 3.06 2.98 3d60A1 TYR 95 HB3 0.21 0.03 -0.08 -0.04 2.98 3.10 3d60A1 TYR 95 HD2 0.12 0.11 -0.31 -0.04 7.15 7.03 3d60A1 TYR 95 HE2 -0.07 0.07 -0.13 -0.04 6.85 6.67 3d60A1 TYR 96 H 0.51 0.70 0.37 -0.55 8.29 9.32 3d60A1 TYR 96 HA 0.15 0.18 0.98 -0.75 4.56 5.12 3d60A1 TYR 96 HB2 0.32 -0.05 0.14 -0.04 3.06 3.43 3d60A1 TYR 96 HB3 0.05 0.03 -0.03 -0.04 2.98 2.98 3d60A1 TYR 96 HD2 0.11 0.05 -0.09 -0.04 7.15 7.17 3d60A1 TYR 96 HE2 0.10 0.13 -0.06 -0.04 6.85 6.98 3d60A1 LEU 97 H 0.18 0.79 0.35 -0.55 8.37 9.13 3d60A1 LEU 97 HA 0.19 0.36 1.12 -0.75 4.35 5.26 3d60A1 LEU 97 HB2 -0.07 -0.06 -0.09 -0.04 1.64 1.39 3d60A1 LEU 97 HB3 -0.06 -0.04 0.17 -0.04 1.64 1.67 3d60A1 LEU 97 HG -0.02 0.03 -0.29 -0.04 1.64 1.33 3d60A1 LEU 97 HD13 -0.33 0.05 -0.17 -0.04 0.93 0.44 3d60A1 LEU 97 HD23 -0.85 -0.03 -0.12 -0.04 0.89 -0.15 3d60A1 TYR 98 H 0.44 0.58 0.34 -0.55 8.29 9.10 3d60A1 TYR 98 HA 0.11 0.32 0.98 -0.75 4.56 5.21 3d60A1 TYR 98 HB2 0.13 -0.02 0.08 -0.04 3.06 3.20 3d60A1 TYR 98 HB3 0.03 -0.01 0.05 -0.04 2.98 3.02 3d60A1 TYR 98 HD2 0.08 0.07 -0.11 -0.04 7.15 7.15 3d60A1 TYR 98 HE2 0.06 0.03 -0.09 -0.04 6.85 6.80 3d60A1 TYR 99 H -0.21 0.49 0.36 -0.55 8.29 8.38 3d60A1 TYR 99 HA 0.19 0.29 0.63 -0.75 4.56 4.91 3d60A1 TYR 99 HB2 0.12 -0.05 -0.04 -0.04 3.06 3.05 3d60A1 TYR 99 HB3 0.12 0.07 -0.29 -0.04 2.98 2.84 3d60A1 TYR 99 HD2 0.04 0.10 -0.37 -0.04 7.15 6.88 3d60A1 TYR 99 HE2 0.00 -0.01 -0.31 -0.04 6.85 6.50 3d60A1 SER 100 H 0.29 0.56 0.26 -0.55 8.46 9.03 3d60A1 SER 100 HA -0.07 0.27 1.14 -0.75 4.49 5.08 3d60A1 SER 100 HB2 0.21 -0.15 0.07 -0.04 3.95 4.04 3d60A1 SER 100 HB3 0.07 0.04 0.07 -0.04 3.93 4.07 3d60A1 VAL 101 H -0.23 0.73 0.41 -0.55 8.24 8.60 3d60A1 VAL 101 HA -0.46 0.12 0.94 -0.75 4.13 3.98 3d60A1 VAL 101 HB -0.37 0.01 0.24 -0.04 2.12 1.95 3d60A1 VAL 101 HG13 -0.53 -0.00 -0.03 -0.04 0.97 0.37 3d60A1 VAL 101 HG23 -0.80 -0.00 -0.11 -0.04 0.95 -0.00 3d60A1 SER 102 H -0.79 0.31 0.20 -0.55 8.46 7.64 3d60A1 SER 102 HA -0.27 0.25 0.59 -0.75 4.49 4.30 3d60A1 SER 102 HB2 -0.36 0.09 -0.29 -0.04 3.95 3.35 3d60A1 SER 102 HB3 -1.36 -0.08 -0.22 -0.04 3.93 2.23 3d60A1 THR 103 H -0.03 0.35 0.13 -0.55 8.28 8.18 3d60A1 THR 103 HA 0.24 0.11 0.78 -0.75 4.39 4.77 3d60A1 THR 103 HB 0.15 0.04 -0.00 -0.04 4.32 4.47 3d60A1 THR 103 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.99 3d60A1 PHE 104 H 0.62 0.13 0.08 -0.55 8.34 8.62 3d60A1 PHE 104 HA 0.41 -0.01 0.35 -0.75 4.62 4.61 3d60A1 PHE 104 HB2 0.13 -0.01 0.12 -0.04 3.15 3.36 3d60A1 PHE 104 HB3 0.10 0.02 0.11 -0.04 3.06 3.25 3d60A1 PHE 104 HD2 -0.08 -0.02 -0.04 -0.04 7.28 7.10 3d60A1 PHE 104 HE2 -0.07 0.00 -0.06 -0.04 7.38 7.21 3d60A1 PHE 104 HZ -0.07 0.06 -0.07 -0.04 7.32 7.19 3d60A1 GLY 105 H -0.11 0.12 0.15 -0.55 8.43 8.04 3d60A1 GLY 105 HA2 -0.27 -0.02 0.33 -0.51 4.01 3.55 3d60A1 GLY 105 HA3 -0.18 0.14 0.61 -0.51 4.01 4.06 3d60A1 LYS 106 H 0.19 0.49 -0.11 -0.55 8.42 8.44 3d60A1 LYS 106 HA 0.29 0.21 0.94 -0.75 4.32 5.00 3d60A1 LYS 106 HB2 0.08 0.03 0.02 -0.04 1.87 1.96 3d60A1 LYS 106 HB3 0.06 -0.09 0.09 -0.04 1.79 1.80 3d60A1 LYS 106 HG2 0.11 0.10 -0.29 -0.04 1.46 1.35 3d60A1 LYS 106 HG3 0.08 -0.03 -0.07 -0.04 1.46 1.40 3d60A1 LYS 106 HD2 0.10 -0.04 -0.02 -0.04 1.69 1.69 3d60A1 LYS 106 HD3 0.11 0.14 -0.37 -0.04 1.68 1.52 3d60A1 LYS 106 HE2 0.06 -0.03 -0.04 -0.04 2.99 2.93 3d60A1 LYS 106 HE3 0.06 0.00 -0.05 -0.04 2.99 2.96 3d60A1 ASN 107 H -0.15 0.18 0.05 -0.55 8.53 8.06 3d60A1 ASN 107 HA -0.39 0.20 0.82 -0.75 4.76 4.63 3d60A1 ASN 107 HB2 -1.07 0.06 0.12 -0.04 2.88 1.95 3d60A1 ASN 107 HB3 -3.05 -0.01 -0.12 -0.04 2.79 -0.44 3d60A1 ASN 107 HD21 -0.53 0.21 0.05 -0.04 7.03 6.72 3d60A1 ASN 107 HD22 -1.00 0.21 0.02 -0.04 7.74 6.93 3d60A1 THR 108 H -0.08 0.06 -0.34 -0.55 8.28 7.38 3d60A1 THR 108 HA -0.06 0.21 0.74 -0.75 4.39 4.53 3d60A1 THR 108 HB -0.01 -0.08 0.23 -0.04 4.32 4.42 3d60A1 THR 108 HG23 0.02 0.01 0.19 -0.04 1.22 1.40 3d60A1 SER 109 H -0.05 0.49 0.19 -0.55 8.46 8.55 3d60A1 SER 109 HA -0.08 0.25 0.92 -0.75 4.49 4.82 3d60A1 SER 109 HB2 -0.04 -0.17 -0.13 -0.04 3.95 3.57 3d60A1 SER 109 HB3 -0.10 0.11 0.02 -0.04 3.93 3.92 3d60A1 VAL 110 H -0.13 0.58 0.42 -0.55 8.24 8.56 3d60A1 VAL 110 HA -0.08 0.10 0.94 -0.75 4.13 4.34 3d60A1 VAL 110 HB -0.25 0.05 -0.07 -0.04 2.12 1.80 3d60A1 VAL 110 HG13 -0.06 -0.02 -0.04 -0.04 0.97 0.81 3d60A1 VAL 110 HG23 -0.45 0.01 -0.16 -0.04 0.95 0.31 3d60A1 ILE 111 H -0.16 0.65 0.43 -0.55 8.25 8.62 3d60A1 ILE 111 HA -0.18 0.27 1.08 -0.75 4.18 4.59 3d60A1 ILE 111 HB -0.20 -0.10 0.21 -0.04 1.89 1.76 3d60A1 ILE 111 HG12 -0.04 0.01 -0.19 -0.04 1.49 1.22 3d60A1 ILE 111 HG13 -0.15 0.11 -0.35 -0.04 1.21 0.78 3d60A1 ILE 111 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.83 3d60A1 ILE 111 HD13 -0.34 -0.01 -0.30 -0.04 0.88 0.19 3d60A1 GLY 112 H -0.65 0.46 0.31 -0.55 8.43 8.00 3d60A1 GLY 112 HA2 -0.05 0.16 0.88 -0.51 4.01 4.49 3d60A1 GLY 112 HA3 -0.19 -0.05 0.21 -0.51 4.01 3.47 3d60A1 LEU 113 H 0.12 0.49 0.15 -0.55 8.37 8.58 3d60A1 LEU 113 HA -0.08 0.27 0.98 -0.75 4.35 4.77 3d60A1 LEU 113 HB2 -0.23 0.00 -0.17 -0.04 1.64 1.20 3d60A1 LEU 113 HB3 -0.02 0.11 -0.06 -0.04 1.64 1.62 3d60A1 LEU 113 HG 0.03 -0.10 -0.43 -0.04 1.64 1.09 3d60A1 LEU 113 HD13 -0.56 0.01 -0.12 -0.04 0.93 0.22 3d60A1 LEU 113 HD23 0.08 0.03 -0.11 -0.04 0.89 0.84 3d60A1 ALA 114 H 0.20 0.74 0.34 -0.55 8.40 9.13 3d60A1 ALA 114 HA 0.36 0.24 1.04 -0.75 4.34 5.23 3d60A1 ALA 114 HB3 0.26 -0.02 -0.00 -0.04 1.41 1.61 3d60A1 THR 115 H 0.21 0.42 0.37 -0.55 8.28 8.73 3d60A1 THR 115 HA 0.10 0.43 1.22 -0.75 4.39 5.39 3d60A1 THR 115 HB -0.27 0.02 0.09 -0.04 4.32 4.12 3d60A1 THR 115 HG23 -0.10 -0.00 -0.18 -0.04 1.22 0.90 3d60A1 ASN 116 H -0.19 0.49 0.38 -0.55 8.53 8.66 3d60A1 ASN 116 HA -0.44 0.28 0.84 -0.75 4.76 4.69 3d60A1 ASN 116 HB2 -2.37 -0.00 -0.26 -0.04 2.88 0.20 3d60A1 ASN 116 HB3 -1.04 -0.02 -0.09 -0.04 2.79 1.60 3d60A1 ASN 116 HD21 -2.28 -0.10 -0.15 -0.04 7.03 4.46 3d60A1 ASN 116 HD22 -3.87 0.01 -0.17 -0.04 7.74 3.67 3d60A1 GLN 117 H -0.22 0.27 0.25 -0.55 8.47 8.22 3d60A1 GLN 117 HA -0.00 0.19 0.72 -0.75 4.36 4.51 3d60A1 GLN 117 HB2 -0.06 0.04 0.09 -0.04 2.15 2.18 3d60A1 GLN 117 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 3d60A1 GLN 117 HG2 -0.06 0.03 0.04 -0.04 2.40 2.36 3d60A1 GLN 117 HG3 -0.09 0.04 0.12 -0.04 2.39 2.42 3d60A1 GLN 117 HE21 -0.03 -0.05 0.03 -0.04 6.97 6.87 3d60A1 GLN 117 HE22 -0.05 0.09 0.07 -0.04 7.69 7.75 3d60A1 THR 118 H -0.19 0.18 -0.08 -0.55 8.28 7.64 3d60A1 THR 118 HA 0.13 0.19 0.57 -0.75 4.39 4.52 3d60A1 THR 118 HB 0.04 0.13 -0.20 -0.04 4.32 4.26 3d60A1 THR 118 HG23 0.03 0.01 -0.30 -0.04 1.22 0.91 3d60A1 LEU 119 H -0.34 0.14 0.05 -0.55 8.37 7.67 3d60A1 LEU 119 HA -0.19 0.23 0.67 -0.75 4.35 4.31 3d60A1 LEU 119 HB2 -0.67 -0.02 -0.07 -0.04 1.64 0.84 3d60A1 LEU 119 HB3 -1.03 0.04 -0.02 -0.04 1.64 0.59 3d60A1 LEU 119 HG -1.76 -0.03 -0.20 -0.04 1.64 -0.40 3d60A1 LEU 119 HD13 -0.16 0.01 -0.23 -0.04 0.93 0.51 3d60A1 LEU 119 HD23 -0.15 0.03 -0.24 -0.04 0.89 0.49 3d60A1 ASP 120 H -0.10 -0.00 -0.13 -0.55 8.40 7.62 3d60A1 ASP 120 HA -0.07 0.23 0.63 -0.75 4.63 4.67 3d60A1 ASP 120 HB2 0.01 0.03 0.04 -0.04 2.71 2.76 3d60A1 ASP 120 HB3 -0.03 -0.04 0.12 -0.04 2.70 2.71 3d60A1 PRO 121 HA -1.16 0.14 0.33 -0.51 4.44 3.24 3d60A1 PRO 121 HB2 -0.26 -0.01 -0.02 -0.04 2.28 1.94 3d60A1 PRO 121 HB3 -0.46 0.06 0.06 -0.04 2.02 1.64 3d60A1 PRO 121 HG2 -0.22 0.00 0.05 -0.04 2.03 1.82 3d60A1 PRO 121 HG3 -0.86 0.10 0.01 -0.04 2.03 1.24 3d60A1 PRO 121 HD2 -0.15 0.02 0.18 -0.04 3.68 3.69 3d60A1 PRO 121 HD3 -0.21 0.44 0.39 -0.04 3.65 4.22 3d60A1 ARG 122 H -0.14 0.01 -0.41 -0.55 8.46 7.37 3d60A1 ARG 122 HA -0.06 0.12 0.42 -0.75 4.34 4.06 3d60A1 ARG 122 HB2 -0.04 -0.04 -0.04 -0.04 1.90 1.73 3d60A1 ARG 122 HB3 -0.03 0.01 0.04 -0.04 1.80 1.77 3d60A1 ARG 122 HG2 -0.05 0.04 -0.02 -0.04 1.67 1.60 3d60A1 ARG 122 HG3 -0.07 -0.04 -0.03 -0.04 1.67 1.49 3d60A1 ARG 122 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.14 3d60A1 ARG 122 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 3d60A1 ASP 123 H -0.06 0.38 -0.37 -0.55 8.40 7.80 3d60A1 ASP 123 HA -0.01 0.13 0.60 -0.75 4.63 4.60 3d60A1 ASP 123 HB2 -0.01 -0.06 0.04 -0.04 2.71 2.64 3d60A1 ASP 123 HB3 0.02 0.06 0.03 -0.04 2.70 2.76 3d60A1 PRO 124 HA 0.02 0.15 0.42 -0.51 4.44 4.51 3d60A1 PRO 124 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 3d60A1 PRO 124 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 3d60A1 PRO 124 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 3d60A1 PRO 124 HG3 0.00 0.09 0.10 -0.04 2.03 2.17 3d60A1 PRO 124 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 3d60A1 PRO 124 HD3 -0.00 0.20 0.29 -0.04 3.65 4.10 3d60A1 ASP 125 H 0.01 0.02 -0.34 -0.55 8.40 7.55 3d60A1 ASP 125 HA -0.02 0.17 0.52 -0.75 4.63 4.55 3d60A1 ASP 125 HB2 -0.00 -0.03 -0.04 -0.04 2.71 2.59 3d60A1 ASP 125 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.71 3d60A1 TYR 126 H 0.08 0.49 -0.51 -0.55 8.29 7.81 3d60A1 TYR 126 HA -0.22 -0.08 0.43 -0.75 4.56 3.94 3d60A1 TYR 126 HB2 -0.11 0.08 -0.05 -0.04 3.06 2.93 3d60A1 TYR 126 HB3 -0.08 0.16 0.11 -0.04 2.98 3.12 3d60A1 TYR 126 HD2 -0.16 0.01 -0.34 -0.04 7.15 6.61 3d60A1 TYR 126 HE2 -0.01 0.02 -0.11 -0.04 6.85 6.70 3d60A1 GLU 127 H -0.64 0.13 0.19 -0.55 8.60 7.73 3d60A1 GLU 127 HA -0.33 0.05 0.47 -0.75 4.29 3.72 3d60A1 GLU 127 HB2 -0.09 0.16 -0.14 -0.04 2.09 1.97 3d60A1 GLU 127 HB3 -0.14 -0.05 0.01 -0.04 1.99 1.77 3d60A1 GLU 127 HG2 -0.04 0.05 -0.39 -0.04 2.34 1.91 3d60A1 GLU 127 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 3d60A1 TRP 128 H -0.15 0.18 0.12 -0.55 7.97 7.57 3d60A1 TRP 128 HA -0.20 0.24 0.73 -0.75 4.62 4.64 3d60A1 TRP 128 HB2 -0.27 0.09 0.24 -0.04 3.23 3.25 3d60A1 TRP 128 HB3 -0.34 -0.01 -0.01 -0.04 3.23 2.83 3d60A1 TRP 128 HD1 -0.25 0.05 0.03 -0.04 7.22 7.01 3d60A1 TRP 128 HE1 0.18 -0.01 -0.11 -0.04 10.20 10.23 3d60A1 TRP 128 HE3 -0.14 0.02 -0.32 -0.04 7.59 7.11 3d60A1 TRP 128 HZ2 0.14 -0.02 -0.14 -0.04 7.44 7.37 3d60A1 TRP 128 HZ3 -0.08 0.12 -0.27 -0.04 7.13 6.86 3d60A1 TRP 128 HH2 -0.21 -0.02 -0.21 -0.04 7.19 6.71 3d60A1 LYS 129 H 0.08 0.73 0.45 -0.55 8.42 9.12 3d60A1 LYS 129 HA 0.16 0.09 0.83 -0.75 4.32 4.64 3d60A1 LYS 129 HB2 0.05 -0.00 0.15 -0.04 1.87 2.03 3d60A1 LYS 129 HB3 0.08 -0.00 -0.01 -0.04 1.79 1.82 3d60A1 LYS 129 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.35 3d60A1 LYS 129 HG3 -0.03 0.18 -0.07 -0.04 1.46 1.49 3d60A1 LYS 129 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 3d60A1 LYS 129 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.61 3d60A1 LYS 129 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3d60A1 LYS 129 HE3 -0.05 0.06 0.00 -0.04 2.99 2.95 3d60A1 ASP 130 H 0.25 0.15 0.19 -0.55 8.40 8.43 3d60A1 ASP 130 HA 0.49 0.13 0.68 -0.75 4.63 5.18 3d60A1 ASP 130 HB2 0.30 0.06 0.16 -0.04 2.71 3.19 3d60A1 ASP 130 HB3 0.23 -0.01 0.28 -0.04 2.70 3.15 3d60A1 MET 131 H 0.27 0.65 0.43 -0.55 8.47 9.28 3d60A1 MET 131 HA 0.07 0.12 0.83 -0.75 4.52 4.78 3d60A1 MET 131 HB2 0.09 0.10 -0.04 -0.04 2.15 2.26 3d60A1 MET 131 HB3 0.05 -0.00 0.13 -0.04 2.03 2.17 3d60A1 MET 131 HG2 0.11 0.03 -0.14 -0.04 2.63 2.59 3d60A1 MET 131 HG3 0.05 0.01 -0.07 -0.04 2.56 2.50 3d60A1 MET 131 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 3d60A1 GLY 132 H 0.21 -0.06 -0.29 -0.55 8.43 7.75 3d60A1 GLY 132 HA2 -0.80 -0.09 0.28 -0.51 4.01 2.89 3d60A1 GLY 132 HA3 -0.44 0.14 0.37 -0.51 4.01 3.57 3d60A1 PRO 133 HA -0.41 0.12 0.57 -0.51 4.44 4.22 3d60A1 PRO 133 HB2 -0.50 0.03 -0.12 -0.04 2.28 1.65 3d60A1 PRO 133 HB3 -0.97 -0.03 -0.01 -0.04 2.02 0.97 3d60A1 PRO 133 HG2 -0.38 0.08 0.04 -0.04 2.03 1.74 3d60A1 PRO 133 HG3 -0.39 0.00 0.00 -0.04 2.03 1.60 3d60A1 PRO 133 HD2 -0.82 0.12 0.20 -0.04 3.68 3.13 3d60A1 PRO 133 HD3 -2.44 0.03 0.10 -0.04 3.65 1.29 3d60A1 VAL 134 H -0.18 0.70 0.41 -0.55 8.24 8.62 3d60A1 VAL 134 HA -0.07 0.17 0.83 -0.75 4.13 4.30 3d60A1 VAL 134 HB -0.05 -0.02 0.09 -0.04 2.12 2.10 3d60A1 VAL 134 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 3d60A1 VAL 134 HG23 0.09 0.01 -0.24 -0.04 0.95 0.77 3d60A1 ILE 135 H -0.15 0.31 0.34 -0.55 8.25 8.20 3d60A1 ILE 135 HA 0.00 0.12 0.52 -0.75 4.18 4.07 3d60A1 ILE 135 HB -0.14 0.14 -0.18 -0.04 1.89 1.67 3d60A1 ILE 135 HG12 -0.11 0.01 -0.07 -0.04 1.49 1.28 3d60A1 ILE 135 HG13 -0.02 -0.01 0.14 -0.04 1.21 1.28 3d60A1 ILE 135 HG23 -0.57 -0.02 -0.18 -0.04 0.93 0.12 3d60A1 ILE 135 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.71 3d60A1 HIS 136 H 0.04 0.26 0.21 -0.55 8.41 8.37 3d60A1 HIS 136 HA -0.08 0.13 0.97 -0.75 4.63 4.89 3d60A1 HIS 136 HB2 0.05 0.29 0.30 -0.04 3.26 3.86 3d60A1 HIS 136 HB3 -0.24 -0.07 -0.07 -0.04 3.20 2.77 3d60A1 HIS 136 HD2 0.19 0.06 -0.19 -0.04 6.97 6.99 3d60A1 HIS 136 HE1 0.10 0.01 -0.03 -0.04 7.75 7.79 3d60A1 SER 137 H 0.04 0.76 0.46 -0.55 8.46 9.17 3d60A1 SER 137 HA -0.35 0.08 0.97 -0.75 4.49 4.44 3d60A1 SER 137 HB2 -0.57 0.22 0.23 -0.04 3.95 3.79 3d60A1 SER 137 HB3 -0.30 -0.07 -0.12 -0.04 3.93 3.40 3d60A1 THR 138 H -0.24 0.07 0.30 -0.55 8.28 7.86 3d60A1 THR 138 HA -0.03 0.26 1.04 -0.75 4.39 4.91 3d60A1 THR 138 HB -0.01 -0.02 0.23 -0.04 4.32 4.49 3d60A1 THR 138 HG23 0.09 0.05 -0.02 -0.04 1.22 1.29 3d60A1 ALA 139 H -0.04 0.18 0.18 -0.55 8.40 8.17 3d60A1 ALA 139 HA -0.10 0.08 0.36 -0.75 4.34 3.92 3d60A1 ALA 139 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3d60A1 SER 140 H -0.06 -0.06 -0.41 -0.55 8.46 7.39 3d60A1 SER 140 HA -0.00 0.17 0.64 -0.75 4.49 4.54 3d60A1 SER 140 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 3d60A1 SER 140 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 3d60A1 ASP 141 H -0.19 0.33 -0.11 -0.55 8.40 7.88 3d60A1 ASP 141 HA -0.12 0.07 0.59 -0.75 4.63 4.41 3d60A1 ASP 141 HB2 -0.60 0.21 0.28 -0.04 2.71 2.56 3d60A1 ASP 141 HB3 -0.99 -0.05 0.16 -0.04 2.70 1.78 3d60A1 ASN 142 H -0.01 0.12 0.15 -0.55 8.53 8.24 3d60A1 ASN 142 HA 0.16 0.23 0.81 -0.75 4.76 5.21 3d60A1 ASN 142 HB2 0.17 -0.02 0.22 -0.04 2.88 3.21 3d60A1 ASN 142 HB3 0.11 0.05 0.09 -0.04 2.79 3.00 3d60A1 ASN 142 HD21 0.11 0.01 0.02 -0.04 7.03 7.14 3d60A1 ASN 142 HD22 0.10 0.01 0.05 -0.04 7.74 7.86 3d60A1 TYR 143 H -0.47 0.29 -0.35 -0.55 8.29 7.22 3d60A1 TYR 143 HA 0.17 0.06 0.64 -0.75 4.56 4.68 3d60A1 TYR 143 HB2 0.07 0.08 0.03 -0.04 3.06 3.20 3d60A1 TYR 143 HB3 0.05 0.06 -0.22 -0.04 2.98 2.83 3d60A1 TYR 143 HD2 0.13 -0.02 -0.42 -0.04 7.15 6.80 3d60A1 TYR 143 HE2 0.02 0.00 -0.18 -0.04 6.85 6.65 3d60A1 ASN 144 H 0.32 0.24 0.14 -0.55 8.53 8.70 3d60A1 ASN 144 HA -0.21 0.20 0.95 -0.75 4.76 4.95 3d60A1 ASN 144 HB2 -0.08 0.05 -0.08 -0.04 2.88 2.73 3d60A1 ASN 144 HB3 0.31 -0.03 0.18 -0.04 2.79 3.21 3d60A1 ASN 144 HD21 0.29 0.02 -0.13 -0.04 7.03 7.18 3d60A1 ASN 144 HD22 0.45 0.04 -0.12 -0.04 7.74 8.07 3d60A1 ALA 145 H 0.06 0.20 -0.04 -0.55 8.40 8.07 3d60A1 ALA 145 HA 0.24 0.17 0.48 -0.75 4.34 4.47 3d60A1 ALA 145 HB3 -0.01 0.03 -0.18 -0.04 1.41 1.21 3d60A1 ILE 146 H 0.35 0.48 0.04 -0.55 8.25 8.58 3d60A1 ILE 146 HA 0.14 0.16 0.51 -0.75 4.18 4.23 3d60A1 ILE 146 HB 0.42 -0.06 -0.00 -0.04 1.89 2.21 3d60A1 ILE 146 HG12 0.36 -0.02 -0.28 -0.04 1.49 1.50 3d60A1 ILE 146 HG13 0.40 0.08 -0.48 -0.04 1.21 1.17 3d60A1 ILE 146 HG23 0.15 -0.02 -0.40 -0.04 0.93 0.62 3d60A1 ILE 146 HD13 0.60 -0.01 -0.16 -0.04 0.88 1.26 3d60A1 ASP 147 H 0.33 0.13 0.05 -0.55 8.40 8.36 3d60A1 ASP 147 HA 0.33 0.19 0.36 -0.75 4.63 4.76 3d60A1 ASP 147 HB2 0.29 0.12 0.09 -0.04 2.71 3.16 3d60A1 ASP 147 HB3 0.22 0.06 0.27 -0.04 2.70 3.20 3d60A1 PRO 148 HA 0.16 0.31 0.65 -0.51 4.44 5.04 3d60A1 PRO 148 HB2 -0.03 0.00 -0.09 -0.04 2.28 2.12 3d60A1 PRO 148 HB3 0.02 -0.06 -0.07 -0.04 2.02 1.87 3d60A1 PRO 148 HG2 0.22 0.12 -0.12 -0.04 2.03 2.21 3d60A1 PRO 148 HG3 0.18 -0.05 -0.22 -0.04 2.03 1.90 3d60A1 PRO 148 HD2 0.25 0.33 0.16 -0.04 3.68 4.38 3d60A1 PRO 148 HD3 0.16 -0.08 -0.15 -0.04 3.65 3.55 3d60A1 ASN 149 H 0.00 0.45 0.30 -0.55 8.53 8.73 3d60A1 ASN 149 HA -0.01 0.07 0.57 -0.75 4.76 4.64 3d60A1 ASN 149 HB2 -0.04 0.29 0.11 -0.04 2.88 3.20 3d60A1 ASN 149 HB3 -0.07 -0.09 0.03 -0.04 2.79 2.62 3d60A1 ASN 149 HD21 -1.13 0.04 0.12 -0.04 7.03 6.02 3d60A1 ASN 149 HD22 -0.39 0.03 0.20 -0.04 7.74 7.53 3d60A1 VAL 150 H -0.04 0.20 0.14 -0.55 8.24 7.99 3d60A1 VAL 150 HA -0.20 0.35 1.14 -0.75 4.13 4.67 3d60A1 VAL 150 HB -0.02 0.00 0.04 -0.04 2.12 2.10 3d60A1 VAL 150 HG13 -0.35 -0.02 -0.20 -0.04 0.97 0.36 3d60A1 VAL 150 HG23 -0.55 -0.00 -0.14 -0.04 0.95 0.22 3d60A1 VAL 151 H -0.19 0.61 0.37 -0.55 8.24 8.48 3d60A1 VAL 151 HA -0.18 0.16 0.78 -0.75 4.13 4.13 3d60A1 VAL 151 HB 0.04 0.17 -0.10 -0.04 2.12 2.19 3d60A1 VAL 151 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 3d60A1 VAL 151 HG23 0.31 -0.02 -0.21 -0.04 0.95 0.99 3d60A1 PHE 152 H -0.47 0.20 0.12 -0.55 8.34 7.64 3d60A1 PHE 152 HA -0.09 0.25 0.72 -0.75 4.62 4.75 3d60A1 PHE 152 HB2 -0.29 -0.06 0.11 -0.04 3.15 2.87 3d60A1 PHE 152 HB3 0.07 0.02 -0.15 -0.04 3.06 2.96 3d60A1 PHE 152 HD2 -0.92 0.04 -0.22 -0.04 7.28 6.15 3d60A1 PHE 152 HE2 -0.76 0.04 -0.08 -0.04 7.38 6.53 3d60A1 PHE 152 HZ -1.24 0.04 -0.09 -0.04 7.32 5.99 3d60A1 ASP 153 H 0.29 0.57 0.14 -0.55 8.40 8.85 3d60A1 ASP 153 HA 0.44 0.16 0.43 -0.75 4.63 4.90 3d60A1 ASP 153 HB2 0.24 -0.09 0.15 -0.04 2.71 2.96 3d60A1 ASP 153 HB3 0.02 0.11 0.05 -0.04 2.70 2.84 3d60A1 GLN 154 H 0.34 0.16 0.13 -0.55 8.47 8.55 3d60A1 GLN 154 HA 0.13 0.13 0.37 -0.75 4.36 4.24 3d60A1 GLN 154 HB2 0.11 -0.01 0.05 -0.04 2.15 2.26 3d60A1 GLN 154 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 3d60A1 GLN 154 HG2 -0.04 0.03 0.04 -0.04 2.40 2.38 3d60A1 GLN 154 HG3 0.11 -0.03 0.08 -0.04 2.39 2.51 3d60A1 GLN 154 HE21 -0.08 0.07 0.03 -0.04 6.97 6.95 3d60A1 GLN 154 HE22 0.06 0.01 0.01 -0.04 7.69 7.73 3d60A1 GLU 155 H 0.17 -0.00 -0.34 -0.55 8.60 7.88 3d60A1 GLU 155 HA 0.08 0.20 0.59 -0.75 4.29 4.41 3d60A1 GLU 155 HB2 0.12 -0.06 0.01 -0.04 2.09 2.12 3d60A1 GLU 155 HB3 0.07 0.05 0.15 -0.04 1.99 2.22 3d60A1 GLU 155 HG2 0.07 0.03 0.01 -0.04 2.34 2.40 3d60A1 GLU 155 HG3 0.06 0.06 -0.02 -0.04 2.34 2.40 3d60A1 GLY 156 H 0.20 0.58 -0.53 -0.55 8.43 8.13 3d60A1 GLY 156 HA2 0.27 0.05 0.21 -0.51 4.01 4.03 3d60A1 GLY 156 HA3 0.14 0.09 0.43 -0.51 4.01 4.16 3d60A1 GLN 157 H 0.17 -0.08 -0.35 -0.55 8.47 7.66 3d60A1 GLN 157 HA -0.09 0.22 0.67 -0.75 4.36 4.40 3d60A1 GLN 157 HB2 -0.01 0.03 -0.02 -0.04 2.15 2.12 3d60A1 GLN 157 HB3 0.21 -0.17 0.06 -0.04 2.02 2.08 3d60A1 GLN 157 HG2 -0.37 -0.08 -0.06 -0.04 2.40 1.85 3d60A1 GLN 157 HG3 -0.83 0.10 -0.37 -0.04 2.39 1.26 3d60A1 GLN 157 HE21 -0.39 0.09 0.17 -0.04 6.97 6.79 3d60A1 GLN 157 HE22 -0.69 0.33 0.16 -0.04 7.69 7.45 3d60A1 PRO 158 HA -0.98 0.17 0.69 -0.51 4.44 3.81 3d60A1 PRO 158 HB2 -0.84 0.06 -0.13 -0.04 2.28 1.32 3d60A1 PRO 158 HB3 -2.21 0.02 -0.03 -0.04 2.02 -0.23 3d60A1 PRO 158 HG2 -0.46 0.11 -0.10 -0.04 2.03 1.53 3d60A1 PRO 158 HG3 -0.44 0.01 -0.20 -0.04 2.03 1.36 3d60A1 PRO 158 HD2 -0.28 0.02 0.28 -0.04 3.68 3.65 3d60A1 PRO 158 HD3 -0.26 0.28 0.22 -0.04 3.65 3.85 3d60A1 TRP 159 H -0.20 0.73 0.43 -0.55 7.97 8.38 3d60A1 TRP 159 HA -0.22 0.10 0.96 -0.75 4.62 4.70 3d60A1 TRP 159 HB2 -0.19 0.02 0.02 -0.04 3.23 3.05 3d60A1 TRP 159 HB3 -0.15 0.02 -0.09 -0.04 3.23 2.97 3d60A1 TRP 159 HD1 -0.19 0.19 -0.12 -0.04 7.22 7.06 3d60A1 TRP 159 HE1 -0.11 -0.12 -0.08 -0.04 10.20 9.84 3d60A1 TRP 159 HE3 -0.10 0.05 -0.37 -0.04 7.59 7.12 3d60A1 TRP 159 HZ2 -0.10 -0.05 -0.07 -0.04 7.44 7.19 3d60A1 TRP 159 HZ3 -0.08 0.05 -0.17 -0.04 7.13 6.89 3d60A1 TRP 159 HH2 -0.08 -0.00 -0.08 -0.04 7.19 6.99 3d60A1 LEU 160 H 0.07 0.74 0.28 -0.55 8.37 8.90 3d60A1 LEU 160 HA -0.10 0.31 1.10 -0.75 4.35 4.90 3d60A1 LEU 160 HB2 -0.20 -0.01 -0.13 -0.04 1.64 1.26 3d60A1 LEU 160 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 3d60A1 LEU 160 HG 0.19 0.03 -0.52 -0.04 1.64 1.30 3d60A1 LEU 160 HD13 -0.26 0.03 -0.09 -0.04 0.93 0.56 3d60A1 LEU 160 HD23 -0.15 -0.02 -0.19 -0.04 0.89 0.49 3d60A1 SER 161 H -0.00 0.72 0.37 -0.55 8.46 9.00 3d60A1 SER 161 HA -0.01 0.29 1.08 -0.75 4.49 5.09 3d60A1 SER 161 HB2 -0.07 0.04 0.11 -0.04 3.95 3.98 3d60A1 SER 161 HB3 -0.05 -0.11 -0.01 -0.04 3.93 3.72 3d60A1 PHE 162 H -0.26 0.50 0.36 -0.55 8.34 8.39 3d60A1 PHE 162 HA 0.05 0.47 0.47 -0.75 4.62 4.86 3d60A1 PHE 162 HB2 0.07 0.13 -0.10 -0.04 3.15 3.21 3d60A1 PHE 162 HB3 0.01 0.06 -0.25 -0.04 3.06 2.84 3d60A1 PHE 162 HD2 0.02 0.07 -0.31 -0.04 7.28 7.02 3d60A1 PHE 162 HE2 -0.04 -0.03 -0.32 -0.04 7.38 6.94 3d60A1 PHE 162 HZ -0.40 -0.02 -0.21 -0.04 7.32 6.65 3d60A1 GLY 163 H 0.39 0.65 0.32 -0.55 8.43 9.25 3d60A1 GLY 163 HA2 0.27 0.13 0.56 -0.51 4.01 4.45 3d60A1 GLY 163 HA3 0.00 0.23 1.12 -0.51 4.01 4.86 3d60A1 SER 164 H 0.34 0.22 0.19 -0.55 8.46 8.66 3d60A1 SER 164 HA 0.32 0.18 0.83 -0.75 4.49 5.07 3d60A1 SER 164 HB2 0.41 0.05 -0.16 -0.04 3.95 4.21 3d60A1 SER 164 HB3 0.47 -0.07 -0.02 -0.04 3.93 4.27 3d60A1 PHE 165 H 0.14 0.50 0.31 -0.55 8.34 8.74 3d60A1 PHE 165 HA 0.11 0.46 0.52 -0.75 4.62 4.95 3d60A1 PHE 165 HB2 0.33 0.11 -0.24 -0.04 3.15 3.30 3d60A1 PHE 165 HB3 -0.20 -0.26 0.21 -0.04 3.06 2.78 3d60A1 PHE 165 HD2 0.07 -0.12 -0.14 -0.04 7.28 7.04 3d60A1 PHE 165 HE2 0.22 0.01 -0.16 -0.04 7.38 7.40 3d60A1 PHE 165 HZ 0.32 0.05 -0.14 -0.04 7.32 7.51 3d60A1 TRP 166 H -0.03 0.00 0.18 -0.55 7.97 7.58 3d60A1 TRP 166 HA 0.11 0.01 0.34 -0.75 4.62 4.33 3d60A1 TRP 166 HB2 0.16 0.11 -0.29 -0.04 3.23 3.16 3d60A1 TRP 166 HB3 0.10 0.03 -0.11 -0.04 3.23 3.21 3d60A1 TRP 166 HD1 0.04 0.02 -0.00 -0.04 7.22 7.24 3d60A1 TRP 166 HE1 0.02 0.04 0.01 -0.04 10.20 10.23 3d60A1 TRP 166 HE3 0.22 0.26 -0.14 -0.04 7.59 7.89 3d60A1 TRP 166 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.40 3d60A1 TRP 166 HZ3 0.07 -0.02 -0.25 -0.04 7.13 6.89 3d60A1 TRP 166 HH2 -0.01 0.09 -0.46 -0.04 7.19 6.77 3d60A1 SER 167 H 0.39 0.45 0.32 -0.55 8.46 9.07 3d60A1 SER 167 HA 0.12 0.01 0.49 -0.75 4.49 4.36 3d60A1 SER 167 HB2 0.10 -0.09 0.15 -0.04 3.95 4.07 3d60A1 SER 167 HB3 0.18 0.08 0.26 -0.04 3.93 4.41 3d60A1 GLY 168 H 0.21 0.39 -0.18 -0.55 8.43 8.30 3d60A1 GLY 168 HA2 0.06 -0.03 0.21 -0.51 4.01 3.74 3d60A1 GLY 168 HA3 0.02 0.29 1.06 -0.51 4.01 4.88 3d60A1 ILE 169 H -0.02 0.53 0.27 -0.55 8.25 8.48 3d60A1 ILE 169 HA -0.09 0.24 0.72 -0.75 4.18 4.29 3d60A1 ILE 169 HB -0.07 -0.18 0.10 -0.04 1.89 1.71 3d60A1 ILE 169 HG12 -0.01 -0.04 -0.12 -0.04 1.49 1.29 3d60A1 ILE 169 HG13 -0.03 0.00 -0.16 -0.04 1.21 0.98 3d60A1 ILE 169 HG23 -0.12 0.03 -0.13 -0.04 0.93 0.67 3d60A1 ILE 169 HD13 0.02 -0.01 -0.37 -0.04 0.88 0.49 3d60A1 GLN 170 H -0.45 0.80 0.47 -0.55 8.47 8.74 3d60A1 GLN 170 HA -0.25 0.22 0.99 -0.75 4.36 4.57 3d60A1 GLN 170 HB2 -1.64 -0.02 -0.09 -0.04 2.15 0.36 3d60A1 GLN 170 HB3 -0.51 -0.04 -0.06 -0.04 2.02 1.37 3d60A1 GLN 170 HG2 -0.46 0.15 -0.04 -0.04 2.40 2.00 3d60A1 GLN 170 HG3 -0.62 -0.08 -0.16 -0.04 2.39 1.48 3d60A1 GLN 170 HE21 0.03 -0.02 -0.34 -0.04 6.97 6.59 3d60A1 GLN 170 HE22 0.03 0.24 -0.28 -0.04 7.69 7.64 3d60A1 LEU 171 H -0.14 0.53 0.37 -0.55 8.37 8.58 3d60A1 LEU 171 HA -0.01 0.28 0.92 -0.75 4.35 4.79 3d60A1 LEU 171 HB2 -0.08 0.01 -0.19 -0.04 1.64 1.34 3d60A1 LEU 171 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 3d60A1 LEU 171 HG 0.28 -0.07 -0.28 -0.04 1.64 1.54 3d60A1 LEU 171 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.72 3d60A1 LEU 171 HD23 -0.38 -0.02 -0.19 -0.04 0.89 0.26 3d60A1 ILE 172 H 0.19 0.56 0.26 -0.55 8.25 8.71 3d60A1 ILE 172 HA 0.12 0.16 0.77 -0.75 4.18 4.47 3d60A1 ILE 172 HB 0.08 -0.02 -0.22 -0.04 1.89 1.69 3d60A1 ILE 172 HG12 -0.06 0.14 -0.12 -0.04 1.49 1.41 3d60A1 ILE 172 HG13 -0.02 0.07 -0.04 -0.04 1.21 1.18 3d60A1 ILE 172 HG23 0.09 0.03 -0.13 -0.04 0.93 0.88 3d60A1 ILE 172 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.63 3d60A1 GLN 173 H -0.21 0.13 0.15 -0.55 8.47 7.99 3d60A1 GLN 173 HA -0.92 0.12 0.65 -0.75 4.36 3.45 3d60A1 GLN 173 HB2 -0.48 -0.08 0.15 -0.04 2.15 1.70 3d60A1 GLN 173 HB3 -0.61 0.06 -0.06 -0.04 2.02 1.38 3d60A1 GLN 173 HG2 -2.60 0.08 0.01 -0.04 2.40 -0.16 3d60A1 GLN 173 HG3 -1.88 -0.03 0.01 -0.04 2.39 0.45 3d60A1 GLN 173 HE21 -0.19 -0.02 -0.01 -0.04 6.97 6.70 3d60A1 GLN 173 HE22 -0.40 -0.02 -0.03 -0.04 7.69 7.20 3d60A1 LEU 174 H -0.54 0.69 0.27 -0.55 8.37 8.25 3d60A1 LEU 174 HA -0.20 0.13 0.47 -0.75 4.35 3.99 3d60A1 LEU 174 HB2 -0.37 -0.00 -0.28 -0.04 1.64 0.95 3d60A1 LEU 174 HB3 -0.21 -0.01 -0.36 -0.04 1.64 1.01 3d60A1 LEU 174 HG -0.22 -0.06 -0.41 -0.04 1.64 0.91 3d60A1 LEU 174 HD13 -0.28 0.03 -0.33 -0.04 0.93 0.30 3d60A1 LEU 174 HD23 -0.11 0.03 -0.39 -0.04 0.89 0.38 3d60A1 ASP 175 H -0.14 0.58 0.13 -0.55 8.40 8.42 3d60A1 ASP 175 HA -0.15 0.12 0.73 -0.75 4.63 4.58 3d60A1 ASP 175 HB2 -0.07 0.04 0.16 -0.04 2.71 2.80 3d60A1 ASP 175 HB3 -0.06 -0.11 0.10 -0.04 2.70 2.58 3d60A1 THR 176 H -0.07 0.16 0.18 -0.55 8.28 8.00 3d60A1 THR 176 HA -0.04 0.16 0.35 -0.75 4.39 4.11 3d60A1 THR 176 HB 0.27 0.05 0.04 -0.04 4.32 4.64 3d60A1 THR 176 HG23 0.03 0.02 0.11 -0.04 1.22 1.34 3d60A1 GLU 177 H 0.01 -0.03 -0.17 -0.55 8.60 7.86 3d60A1 GLU 177 HA 0.06 0.15 0.44 -0.75 4.29 4.18 3d60A1 GLU 177 HB2 0.00 -0.09 0.08 -0.04 2.09 2.05 3d60A1 GLU 177 HB3 0.02 0.07 -0.00 -0.04 1.99 2.03 3d60A1 GLU 177 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 3d60A1 GLU 177 HG3 0.02 0.02 -0.00 -0.04 2.34 2.33 3d60A1 THR 178 H -0.00 -0.05 -0.10 -0.55 8.28 7.58 3d60A1 THR 178 HA 0.05 0.21 0.58 -0.75 4.39 4.48 3d60A1 THR 178 HB 0.00 0.11 0.00 -0.04 4.32 4.39 3d60A1 THR 178 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 3d60A1 MET 179 H -0.03 0.35 -0.19 -0.55 8.47 8.05 3d60A1 MET 179 HA -0.12 0.04 0.18 -0.75 4.52 3.87 3d60A1 MET 179 HB2 0.05 0.20 -0.29 -0.04 2.15 2.08 3d60A1 MET 179 HB3 -0.04 -0.05 0.12 -0.04 2.03 2.02 3d60A1 MET 179 HG2 -0.11 0.15 -0.25 -0.04 2.63 2.37 3d60A1 MET 179 HG3 -1.13 -0.03 -0.13 -0.04 2.56 1.23 3d60A1 MET 179 HE3 -0.34 -0.01 -0.11 -0.04 2.10 1.59 3d60A1 LYS 180 H -0.04 -0.01 -0.18 -0.55 8.42 7.64 3d60A1 LYS 180 HA 0.01 0.21 0.65 -0.75 4.32 4.42 3d60A1 LYS 180 HB2 -0.02 -0.17 -0.12 -0.04 1.87 1.52 3d60A1 LYS 180 HB3 -0.03 0.14 0.06 -0.04 1.79 1.92 3d60A1 LYS 180 HG2 0.04 0.04 -0.08 -0.04 1.46 1.41 3d60A1 LYS 180 HG3 0.03 0.18 -0.44 -0.04 1.46 1.18 3d60A1 LYS 180 HD2 -0.03 -0.15 -0.05 -0.04 1.69 1.42 3d60A1 LYS 180 HD3 -0.06 0.09 0.05 -0.04 1.68 1.72 3d60A1 LYS 180 HE2 -0.04 -0.07 -0.23 -0.04 2.99 2.61 3d60A1 LYS 180 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 3d60A1 PRO 181 HA -0.12 0.11 0.61 -0.51 4.44 4.54 3d60A1 PRO 181 HB2 -0.05 0.08 -0.04 -0.04 2.28 2.24 3d60A1 PRO 181 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 3d60A1 PRO 181 HG2 -0.05 0.05 -0.03 -0.04 2.03 1.95 3d60A1 PRO 181 HG3 -0.07 0.01 -0.10 -0.04 2.03 1.84 3d60A1 PRO 181 HD2 -0.05 0.26 0.19 -0.04 3.68 4.04 3d60A1 PRO 181 HD3 -0.04 0.10 0.15 -0.04 3.65 3.82 3d60A1 ALA 182 H -0.10 0.10 0.16 -0.55 8.40 8.01 3d60A1 ALA 182 HA -0.05 0.08 0.49 -0.75 4.34 4.10 3d60A1 ALA 182 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 3d60A1 ALA 183 H -0.03 0.11 0.15 -0.55 8.40 8.09 3d60A1 ALA 183 HA -0.01 0.18 0.36 -0.75 4.34 4.11 3d60A1 ALA 183 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 3d60A1 GLN 184 H -0.03 -0.04 -0.37 -0.55 8.47 7.49 3d60A1 GLN 184 HA -0.01 0.30 0.87 -0.75 4.36 4.76 3d60A1 GLN 184 HB2 -0.02 -0.06 0.00 -0.04 2.15 2.03 3d60A1 GLN 184 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 3d60A1 GLN 184 HG2 -0.01 0.09 -0.09 -0.04 2.40 2.35 3d60A1 GLN 184 HG3 -0.01 -0.09 -0.17 -0.04 2.39 2.07 3d60A1 GLN 184 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3d60A1 GLN 184 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 3d60A1 ALA 185 H -0.04 0.50 -0.37 -0.55 8.40 7.94 3d60A1 ALA 185 HA -0.06 -0.04 0.47 -0.75 4.34 3.95 3d60A1 ALA 185 HB3 -0.08 -0.03 0.09 -0.04 1.41 1.35 3d60A1 GLU 186 H -0.03 0.03 0.19 -0.55 8.60 8.25 3d60A1 GLU 186 HA -0.00 0.11 0.57 -0.75 4.29 4.22 3d60A1 GLU 186 HB2 0.00 0.02 0.10 -0.04 2.09 2.16 3d60A1 GLU 186 HB3 0.01 -0.07 0.13 -0.04 1.99 2.03 3d60A1 GLU 186 HG2 0.02 0.03 -0.42 -0.04 2.34 1.92 3d60A1 GLU 186 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 3d60A1 LEU 187 H -0.00 0.15 0.18 -0.55 8.37 8.15 3d60A1 LEU 187 HA -0.01 0.23 0.81 -0.75 4.35 4.62 3d60A1 LEU 187 HB2 -0.05 0.05 0.03 -0.04 1.64 1.63 3d60A1 LEU 187 HB3 -0.05 -0.05 0.14 -0.04 1.64 1.63 3d60A1 LEU 187 HG -0.19 -0.01 -0.27 -0.04 1.64 1.13 3d60A1 LEU 187 HD13 -0.05 0.03 -0.15 -0.04 0.93 0.72 3d60A1 LEU 187 HD23 -0.54 -0.01 -0.10 -0.04 0.89 0.20 3d60A1 LEU 188 H -0.01 0.75 0.35 -0.55 8.37 8.91 3d60A1 LEU 188 HA -0.01 0.13 0.99 -0.75 4.35 4.71 3d60A1 LEU 188 HB2 0.03 -0.05 -0.09 -0.04 1.64 1.49 3d60A1 LEU 188 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 3d60A1 LEU 188 HG -0.01 0.12 -0.36 -0.04 1.64 1.34 3d60A1 LEU 188 HD13 0.00 -0.05 0.06 -0.04 0.93 0.90 3d60A1 LEU 188 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 3d60A1 THR 189 H -0.02 0.14 0.16 -0.55 8.28 8.01 3d60A1 THR 189 HA -0.08 0.24 0.75 -0.75 4.39 4.54 3d60A1 THR 189 HB -0.00 -0.05 0.12 -0.04 4.32 4.34 3d60A1 THR 189 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.03 3d60A1 ILE 190 H -0.07 0.72 0.28 -0.55 8.25 8.62 3d60A1 ILE 190 HA 0.02 0.22 1.08 -0.75 4.18 4.74 3d60A1 ILE 190 HB 0.08 -0.10 -0.02 -0.04 1.89 1.80 3d60A1 ILE 190 HG12 -0.11 0.10 -0.29 -0.04 1.49 1.14 3d60A1 ILE 190 HG13 -0.13 -0.03 -0.33 -0.04 1.21 0.68 3d60A1 ILE 190 HG23 -0.01 0.04 -0.30 -0.04 0.93 0.62 3d60A1 ILE 190 HD13 -0.23 -0.01 -0.20 -0.04 0.88 0.40 3d60A1 ALA 191 H -0.03 0.34 0.17 -0.55 8.40 8.33 3d60A1 ALA 191 HA 0.02 0.06 0.23 -0.75 4.34 3.90 3d60A1 ALA 191 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.24 3d60A1 SER 192 H 0.01 0.90 0.42 -0.55 8.46 9.24 3d60A1 SER 192 HA -0.03 0.02 0.59 -0.75 4.49 4.31 3d60A1 SER 192 HB2 -0.00 0.30 -0.02 -0.04 3.95 4.19 3d60A1 SER 192 HB3 -0.01 0.10 0.02 -0.04 3.93 4.00 3d60A1 ARG 193 H -0.13 0.14 0.05 -0.55 8.46 7.97 3d60A1 ARG 193 HA -0.21 0.12 0.46 -0.75 4.34 3.96 3d60A1 ARG 193 HB2 -0.20 -0.13 0.03 -0.04 1.90 1.55 3d60A1 ARG 193 HB3 -0.28 0.08 0.03 -0.04 1.80 1.59 3d60A1 ARG 193 HG2 -0.29 -0.05 -0.31 -0.04 1.67 0.98 3d60A1 ARG 193 HG3 -0.40 -0.03 -0.16 -0.04 1.67 1.04 3d60A1 ARG 193 HD2 -0.56 -0.01 -0.18 -0.04 3.22 2.44 3d60A1 ARG 193 HD3 -0.91 0.10 -0.10 -0.04 3.22 2.28 3d60A1 GLY 194 H -0.07 0.06 -0.20 -0.55 8.43 7.67 3d60A1 GLY 194 HA2 -0.03 0.03 0.23 -0.51 4.01 3.73 3d60A1 GLY 194 HA3 -0.04 0.13 0.40 -0.51 4.01 3.98 3d60A1 GLU 195 H -0.09 -0.11 -0.34 -0.55 8.60 7.51 3d60A1 GLU 195 HA -0.05 0.21 0.74 -0.75 4.29 4.44 3d60A1 GLU 195 HB2 -0.11 -0.08 -0.07 -0.04 2.09 1.79 3d60A1 GLU 195 HB3 -0.06 -0.00 0.01 -0.04 1.99 1.90 3d60A1 GLU 195 HG2 -0.06 0.03 -0.11 -0.04 2.34 2.15 3d60A1 GLU 195 HG3 -0.10 0.17 -0.37 -0.04 2.34 1.99 3d60A1 GLU 196 H -0.02 0.25 0.02 -0.55 8.60 8.30 3d60A1 GLU 196 HA -0.03 -0.05 0.57 -0.75 4.29 4.03 3d60A1 GLU 196 HB2 -0.02 0.00 0.07 -0.04 2.09 2.11 3d60A1 GLU 196 HB3 -0.03 0.00 -0.02 -0.04 1.99 1.90 3d60A1 GLU 196 HG2 -0.02 0.01 -0.57 -0.04 2.34 1.71 3d60A1 GLU 196 HG3 -0.02 -0.01 -0.11 -0.04 2.34 2.16 3d60A1 PRO 197 HA -0.00 0.08 0.35 -0.51 4.44 4.36 3d60A1 PRO 197 HB2 0.45 0.01 -0.09 -0.04 2.28 2.61 3d60A1 PRO 197 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 3d60A1 PRO 197 HG2 0.31 -0.01 -0.01 -0.04 2.03 2.29 3d60A1 PRO 197 HG3 0.16 0.06 0.04 -0.04 2.03 2.24 3d60A1 PRO 197 HD2 0.07 0.15 0.47 -0.04 3.68 4.33 3d60A1 PRO 197 HD3 0.02 0.09 0.12 -0.04 3.65 3.84 3d60A1 ASN 198 H 0.00 0.12 0.09 -0.55 8.53 8.19 3d60A1 ASN 198 HA -0.16 0.06 0.53 -0.75 4.76 4.43 3d60A1 ASN 198 HB2 -0.05 0.15 0.16 -0.04 2.88 3.10 3d60A1 ASN 198 HB3 -0.07 -0.09 0.18 -0.04 2.79 2.77 3d60A1 ASN 198 HD21 -0.03 -0.08 -0.05 -0.04 7.03 6.84 3d60A1 ASN 198 HD22 0.02 0.50 -0.17 -0.04 7.74 8.06 3d60A1 ALA 199 H -0.32 0.32 -0.04 -0.55 8.40 7.81 3d60A1 ALA 199 HA -1.67 0.09 0.49 -0.75 4.34 2.49 3d60A1 ALA 199 HB3 -0.40 0.04 0.10 -0.04 1.41 1.11 3d60A1 ILE 200 H -0.57 0.46 0.33 -0.55 8.25 7.93 3d60A1 ILE 200 HA 0.04 0.34 0.75 -0.75 4.18 4.55 3d60A1 ILE 200 HB -0.12 -0.04 -0.24 -0.04 1.89 1.45 3d60A1 ILE 200 HG12 0.06 0.05 -0.24 -0.04 1.49 1.33 3d60A1 ILE 200 HG13 0.26 0.05 -0.09 -0.04 1.21 1.39 3d60A1 ILE 200 HG23 -0.07 0.00 -0.13 -0.04 0.93 0.69 3d60A1 ILE 200 HD13 0.11 0.00 -0.28 -0.04 0.88 0.67 3d60A1 GLU 201 H 0.07 0.46 0.29 -0.55 8.60 8.88 3d60A1 GLU 201 HA 0.11 0.26 0.43 -0.75 4.29 4.33 3d60A1 GLU 201 HB2 0.28 0.03 0.34 -0.04 2.09 2.70 3d60A1 GLU 201 HB3 0.29 -0.04 -0.12 -0.04 1.99 2.08 3d60A1 GLU 201 HG2 0.24 0.08 -0.14 -0.04 2.34 2.48 3d60A1 GLU 201 HG3 0.12 0.01 -0.16 -0.04 2.34 2.28 3d60A1 ALA 202 H 0.11 0.25 0.22 -0.55 8.40 8.44 3d60A1 ALA 202 HA 0.03 0.15 0.40 -0.75 4.34 4.16 3d60A1 ALA 202 HB3 -0.62 -0.02 0.07 -0.04 1.41 0.80 3d60A1 PRO 203 HA 0.06 0.32 0.63 -0.51 4.44 4.94 3d60A1 PRO 203 HB2 -0.01 -0.03 -0.12 -0.04 2.28 2.07 3d60A1 PRO 203 HB3 -0.01 -0.07 -0.06 -0.04 2.02 1.83 3d60A1 PRO 203 HG2 0.06 0.13 -0.15 -0.04 2.03 2.03 3d60A1 PRO 203 HG3 0.01 -0.02 -0.12 -0.04 2.03 1.86 3d60A1 PRO 203 HD2 0.12 0.23 0.22 -0.04 3.68 4.21 3d60A1 PRO 203 HD3 0.07 0.06 -0.09 -0.04 3.65 3.65 3d60A1 PHE 204 H 0.20 0.47 0.29 -0.55 8.34 8.76 3d60A1 PHE 204 HA 0.09 0.10 0.67 -0.75 4.62 4.72 3d60A1 PHE 204 HB2 -0.01 0.25 -0.14 -0.04 3.15 3.21 3d60A1 PHE 204 HB3 0.01 -0.15 0.08 -0.04 3.06 2.95 3d60A1 PHE 204 HD2 0.03 0.07 -0.11 -0.04 7.28 7.23 3d60A1 PHE 204 HE2 0.03 0.08 0.12 -0.04 7.38 7.56 3d60A1 PHE 204 HZ -0.25 0.06 0.14 -0.04 7.32 7.23 3d60A1 ILE 205 H -0.14 0.21 0.08 -0.55 8.25 7.85 3d60A1 ILE 205 HA 0.33 0.46 1.20 -0.75 4.18 5.42 3d60A1 ILE 205 HB 0.05 -0.03 -0.03 -0.04 1.89 1.84 3d60A1 ILE 205 HG12 -0.07 0.01 -0.20 -0.04 1.49 1.19 3d60A1 ILE 205 HG13 -0.03 -0.05 -0.26 -0.04 1.21 0.83 3d60A1 ILE 205 HG23 0.23 -0.02 -0.25 -0.04 0.93 0.86 3d60A1 ILE 205 HD13 -0.11 0.00 -0.15 -0.04 0.88 0.58 3d60A1 VAL 206 H 0.50 0.51 0.38 -0.55 8.24 9.08 3d60A1 VAL 206 HA 0.42 0.17 0.85 -0.75 4.13 4.82 3d60A1 VAL 206 HB 0.57 0.01 0.05 -0.04 2.12 2.71 3d60A1 VAL 206 HG13 0.57 0.02 -0.16 -0.04 0.97 1.35 3d60A1 VAL 206 HG23 0.72 0.01 -0.12 -0.04 0.95 1.52 3d60A1 CYS 207 H 0.17 0.24 0.19 -0.55 8.50 8.55 3d60A1 CYS 207 HA -0.06 0.37 1.18 -0.75 4.58 5.31 3d60A1 CYS 207 HB2 -0.11 -0.03 -0.06 -0.04 2.97 2.73 3d60A1 CYS 207 HB3 -0.02 0.01 0.13 -0.04 2.97 3.05 3d60A1 ARG 208 H 0.01 0.75 0.23 -0.55 8.46 8.89 3d60A1 ARG 208 HA -0.33 0.09 0.80 -0.75 4.34 4.14 3d60A1 ARG 208 HB2 -0.59 0.04 -0.21 -0.04 1.90 1.10 3d60A1 ARG 208 HB3 -0.35 0.04 0.01 -0.04 1.80 1.45 3d60A1 ARG 208 HG2 -0.42 -0.00 -0.23 -0.04 1.67 0.98 3d60A1 ARG 208 HG3 -0.60 -0.02 0.02 -0.04 1.67 1.03 3d60A1 ARG 208 HD2 -1.58 0.02 -0.12 -0.04 3.22 1.50 3d60A1 ARG 208 HD3 -1.94 0.04 -0.12 -0.04 3.22 1.16 3d60A1 ASN 209 H -0.19 0.16 0.10 -0.55 8.53 8.05 3d60A1 ASN 209 HA -0.11 0.00 0.36 -0.75 4.76 4.26 3d60A1 ASN 209 HB2 -0.02 0.16 -0.23 -0.04 2.88 2.74 3d60A1 ASN 209 HB3 -0.02 0.02 0.18 -0.04 2.79 2.93 3d60A1 ASN 209 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.93 3d60A1 ASN 209 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 3d60A1 GLY 210 H -0.17 0.04 -0.11 -0.55 8.43 7.65 3d60A1 GLY 210 HA2 -0.22 -0.05 0.28 -0.51 4.01 3.51 3d60A1 GLY 210 HA3 -0.24 0.08 0.39 -0.51 4.01 3.73 3d60A1 TYR 211 H -0.11 0.23 -0.51 -0.55 8.29 7.35 3d60A1 TYR 211 HA -0.24 0.23 0.91 -0.75 4.56 4.71 3d60A1 TYR 211 HB2 -0.13 0.21 -0.01 -0.04 3.06 3.09 3d60A1 TYR 211 HB3 -0.68 -0.04 -0.14 -0.04 2.98 2.08 3d60A1 TYR 211 HD2 -0.20 0.04 -0.21 -0.04 7.15 6.74 3d60A1 TYR 211 HE2 -0.12 -0.05 -0.08 -0.04 6.85 6.56 3d60A1 TYR 212 H 0.06 0.76 0.28 -0.55 8.29 8.84 3d60A1 TYR 212 HA 0.14 0.25 1.02 -0.75 4.56 5.22 3d60A1 TYR 212 HB2 -0.04 0.02 -0.05 -0.04 3.06 2.94 3d60A1 TYR 212 HB3 0.16 0.04 -0.11 -0.04 2.98 3.03 3d60A1 TYR 212 HD2 -0.04 0.13 -0.39 -0.04 7.15 6.80 3d60A1 TYR 212 HE2 -0.04 0.09 -0.07 -0.04 6.85 6.80 3d60A1 TYR 213 H 0.48 0.78 0.36 -0.55 8.29 9.36 3d60A1 TYR 213 HA 0.14 0.25 1.15 -0.75 4.56 5.35 3d60A1 TYR 213 HB2 0.45 -0.04 0.12 -0.04 3.06 3.55 3d60A1 TYR 213 HB3 -0.10 0.02 -0.04 -0.04 2.98 2.82 3d60A1 TYR 213 HD2 0.03 0.00 -0.15 -0.04 7.15 6.99 3d60A1 TYR 213 HE2 -0.35 0.03 -0.10 -0.04 6.85 6.39 3d60A1 LEU 214 H 0.07 0.57 0.28 -0.55 8.37 8.74 3d60A1 LEU 214 HA 0.08 0.24 0.93 -0.75 4.35 4.85 3d60A1 LEU 214 HB2 -0.83 -0.01 -0.11 -0.04 1.64 0.65 3d60A1 LEU 214 HB3 -0.40 -0.09 0.06 -0.04 1.64 1.17 3d60A1 LEU 214 HG -0.15 -0.00 -0.44 -0.04 1.64 1.01 3d60A1 LEU 214 HD13 -0.13 0.02 -0.16 -0.04 0.93 0.62 3d60A1 LEU 214 HD23 -0.43 -0.02 -0.20 -0.04 0.89 0.20 3d60A1 PHE 215 H 0.44 0.81 0.37 -0.55 8.34 9.41 3d60A1 PHE 215 HA -0.02 0.24 1.02 -0.75 4.62 5.11 3d60A1 PHE 215 HB2 0.05 0.05 0.15 -0.04 3.15 3.36 3d60A1 PHE 215 HB3 -0.08 -0.01 0.04 -0.04 3.06 2.96 3d60A1 PHE 215 HD2 0.06 0.15 -0.06 -0.04 7.28 7.39 3d60A1 PHE 215 HE2 0.09 -0.03 -0.12 -0.04 7.38 7.28 3d60A1 PHE 215 HZ 0.00 -0.01 -0.12 -0.04 7.32 7.15 3d60A1 VAL 216 H -0.07 0.59 0.39 -0.55 8.24 8.60 3d60A1 VAL 216 HA -0.01 0.36 0.72 -0.75 4.13 4.43 3d60A1 VAL 216 HB 0.03 -0.01 0.00 -0.04 2.12 2.10 3d60A1 VAL 216 HG13 -0.02 -0.02 -0.41 -0.04 0.97 0.48 3d60A1 VAL 216 HG23 -0.11 -0.01 -0.25 -0.04 0.95 0.53 3d60A1 SER 217 H -0.06 0.75 0.31 -0.55 8.46 8.91 3d60A1 SER 217 HA -0.19 0.28 1.15 -0.75 4.49 4.98 3d60A1 SER 217 HB2 -0.23 -0.01 0.06 -0.04 3.95 3.72 3d60A1 SER 217 HB3 -0.65 0.05 -0.02 -0.04 3.93 3.27 3d60A1 PHE 218 H 0.05 0.78 0.38 -0.55 8.34 9.00 3d60A1 PHE 218 HA -0.08 0.22 0.82 -0.75 4.62 4.83 3d60A1 PHE 218 HB2 -0.04 0.02 0.08 -0.04 3.15 3.18 3d60A1 PHE 218 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.91 3d60A1 PHE 218 HD2 -0.06 -0.01 -0.18 -0.04 7.28 6.99 3d60A1 PHE 218 HE2 -0.05 0.01 -0.17 -0.04 7.38 7.13 3d60A1 PHE 218 HZ -0.04 0.25 -0.30 -0.04 7.32 7.18 3d60A1 ASP 219 H -0.17 0.39 0.21 -0.55 8.40 8.28 3d60A1 ASP 219 HA -0.71 -0.04 0.32 -0.75 4.63 3.44 3d60A1 ASP 219 HB2 -0.01 0.38 -0.18 -0.04 2.71 2.87 3d60A1 ASP 219 HB3 -0.32 -0.16 0.12 -0.04 2.70 2.30 3d60A1 PHE 220 H -0.18 0.15 -0.01 -0.55 8.34 7.75 3d60A1 PHE 220 HA -0.00 0.29 1.24 -0.75 4.62 5.39 3d60A1 PHE 220 HB2 -0.03 -0.02 0.05 -0.04 3.15 3.11 3d60A1 PHE 220 HB3 -0.02 0.11 -0.03 -0.04 3.06 3.08 3d60A1 PHE 220 HD2 0.13 0.04 -0.09 -0.04 7.28 7.32 3d60A1 PHE 220 HE2 0.19 0.00 -0.08 -0.04 7.38 7.46 3d60A1 PHE 220 HZ 0.07 0.03 -0.05 -0.04 7.32 7.32 3d60A1 CYS 221 H -0.00 0.15 0.07 -0.55 8.50 8.16 3d60A1 CYS 221 HA -0.47 0.18 0.72 -0.75 4.58 4.27 3d60A1 CYS 221 HB2 0.19 -0.13 0.14 -0.04 2.97 3.12 3d60A1 CYS 221 HB3 -0.91 0.08 -0.05 -0.04 2.97 2.05 3d60A1 CYS 222 H 0.14 0.15 0.10 -0.55 8.50 8.34 3d60A1 CYS 222 HA -0.02 0.00 0.35 -0.75 4.58 4.16 3d60A1 CYS 222 HB2 -0.07 0.09 0.00 -0.04 2.97 2.96 3d60A1 CYS 222 HB3 -0.25 0.02 0.12 -0.04 2.97 2.82 3d60A1 ARG 223 H -0.40 0.06 -0.17 -0.55 8.46 7.39 3d60A1 ARG 223 HA -0.10 0.16 0.59 -0.75 4.34 4.24 3d60A1 ARG 223 HB2 -0.14 -0.00 -0.40 -0.04 1.90 1.32 3d60A1 ARG 223 HB3 -0.08 -0.04 -0.03 -0.04 1.80 1.60 3d60A1 ARG 223 HG2 -0.05 0.00 -0.03 -0.04 1.67 1.55 3d60A1 ARG 223 HG3 -0.05 0.28 -0.59 -0.04 1.67 1.27 3d60A1 ARG 223 HD2 -0.03 -0.02 -0.19 -0.04 3.22 2.94 3d60A1 ARG 223 HD3 -0.07 -0.03 -0.10 -0.04 3.22 2.98 3d60A1 GLY 224 H -0.27 0.04 0.04 -0.55 8.43 7.69 3d60A1 GLY 224 HA2 0.01 0.35 0.38 -0.51 4.01 4.23 3d60A1 GLY 224 HA3 -0.03 0.06 0.39 -0.51 4.01 3.92 3d60A1 ILE 225 H 0.00 0.16 0.11 -0.55 8.25 7.97 3d60A1 ILE 225 HA 0.05 0.08 0.33 -0.75 4.18 3.88 3d60A1 ILE 225 HB 0.02 0.05 0.12 -0.04 1.89 2.04 3d60A1 ILE 225 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 3d60A1 ILE 225 HG13 -0.00 0.08 -0.21 -0.04 1.21 1.03 3d60A1 ILE 225 HG23 0.04 -0.00 -0.05 -0.04 0.93 0.87 3d60A1 ILE 225 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 3d60A1 GLU 226 H -0.07 0.41 -0.58 -0.55 8.60 7.82 3d60A1 GLU 226 HA -0.01 0.19 0.77 -0.75 4.29 4.48 3d60A1 GLU 226 HB2 -0.05 0.11 0.02 -0.04 2.09 2.13 3d60A1 GLU 226 HB3 -0.02 -0.04 0.10 -0.04 1.99 1.99 3d60A1 GLU 226 HG2 -0.01 0.03 -0.11 -0.04 2.34 2.20 3d60A1 GLU 226 HG3 -0.02 -0.08 -0.10 -0.04 2.34 2.09 3d60A1 SER 227 H -0.16 0.39 -0.44 -0.55 8.46 7.71 3d60A1 SER 227 HA -0.10 0.02 0.26 -0.75 4.49 3.92 3d60A1 SER 227 HB2 -0.24 0.05 -0.07 -0.04 3.95 3.65 3d60A1 SER 227 HB3 -0.23 0.06 0.08 -0.04 3.93 3.80 3d60A1 THR 228 H 0.05 0.34 0.25 -0.55 8.28 8.37 3d60A1 THR 228 HA 0.09 0.26 0.97 -0.75 4.39 4.95 3d60A1 THR 228 HB 0.08 -0.00 0.20 -0.04 4.32 4.56 3d60A1 THR 228 HG23 0.10 0.05 -0.12 -0.04 1.22 1.21 3d60A1 TYR 229 H 0.16 0.11 -0.04 -0.55 8.29 7.98 3d60A1 TYR 229 HA 0.07 0.21 0.28 -0.75 4.56 4.37 3d60A1 TYR 229 HB2 0.18 -0.04 -0.21 -0.04 3.06 2.95 3d60A1 TYR 229 HB3 0.06 0.36 -0.65 -0.04 2.98 2.71 3d60A1 TYR 229 HD2 0.19 0.26 -0.28 -0.04 7.15 7.29 3d60A1 TYR 229 HE2 0.33 0.02 -0.22 -0.04 6.85 6.94 3d60A1 LYS 230 H 0.17 0.35 0.32 -0.55 8.42 8.70 3d60A1 LYS 230 HA 0.03 0.19 0.86 -0.75 4.32 4.64 3d60A1 LYS 230 HB2 0.11 -0.13 0.03 -0.04 1.87 1.83 3d60A1 LYS 230 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 3d60A1 LYS 230 HG2 0.06 0.03 0.05 -0.04 1.46 1.56 3d60A1 LYS 230 HG3 0.10 0.27 -0.39 -0.04 1.46 1.40 3d60A1 LYS 230 HD2 0.13 -0.08 -0.07 -0.04 1.69 1.64 3d60A1 LYS 230 HD3 0.07 -0.07 -0.03 -0.04 1.68 1.61 3d60A1 LYS 230 HE2 0.05 -0.08 -0.01 -0.04 2.99 2.90 3d60A1 LYS 230 HE3 0.05 0.01 0.01 -0.04 2.99 3.01 3d60A1 ILE 231 H -0.09 0.60 0.36 -0.55 8.25 8.57 3d60A1 ILE 231 HA -0.19 0.26 1.05 -0.75 4.18 4.54 3d60A1 ILE 231 HB -0.11 -0.14 0.18 -0.04 1.89 1.78 3d60A1 ILE 231 HG12 -0.22 -0.03 -0.16 -0.04 1.49 1.05 3d60A1 ILE 231 HG13 -0.16 0.15 -0.22 -0.04 1.21 0.95 3d60A1 ILE 231 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.74 3d60A1 ILE 231 HD13 -0.20 -0.01 -0.24 -0.04 0.88 0.38 3d60A1 ALA 232 H -0.33 0.66 0.39 -0.55 8.40 8.58 3d60A1 ALA 232 HA -0.27 0.23 0.88 -0.75 4.34 4.43 3d60A1 ALA 232 HB3 -0.96 -0.03 -0.19 -0.04 1.41 0.18 3d60A1 VAL 233 H -0.16 0.35 0.29 -0.55 8.24 8.17 3d60A1 VAL 233 HA -0.22 0.43 1.02 -0.75 4.13 4.61 3d60A1 VAL 233 HB -0.44 0.01 -0.21 -0.04 2.12 1.44 3d60A1 VAL 233 HG13 0.04 0.03 -0.04 -0.04 0.97 0.96 3d60A1 VAL 233 HG23 -0.56 0.02 -0.15 -0.04 0.95 0.22 3d60A1 GLY 234 H -0.03 0.57 0.33 -0.55 8.43 8.75 3d60A1 GLY 234 HA2 0.34 0.09 0.63 -0.51 4.01 4.55 3d60A1 GLY 234 HA3 0.16 -0.02 0.10 -0.51 4.01 3.74 3d60A1 ARG 235 H 0.15 0.61 0.36 -0.55 8.46 9.03 3d60A1 ARG 235 HA 0.01 0.33 1.07 -0.75 4.34 5.00 3d60A1 ARG 235 HB2 -0.97 0.03 0.02 -0.04 1.90 0.94 3d60A1 ARG 235 HB3 -0.89 -0.02 -0.23 -0.04 1.80 0.62 3d60A1 ARG 235 HG2 -0.49 0.02 0.01 -0.04 1.67 1.17 3d60A1 ARG 235 HG3 -0.55 -0.03 -0.27 -0.04 1.67 0.79 3d60A1 ARG 235 HD2 -1.65 0.04 -0.14 -0.04 3.22 1.43 3d60A1 ARG 235 HD3 -1.91 -0.02 -0.16 -0.04 3.22 1.09 3d60A1 SER 236 H -0.16 0.54 0.35 -0.55 8.46 8.64 3d60A1 SER 236 HA -0.11 0.13 0.67 -0.75 4.49 4.43 3d60A1 SER 236 HB2 -0.64 0.13 -0.46 -0.04 3.95 2.93 3d60A1 SER 236 HB3 -1.04 0.06 -0.16 -0.04 3.93 2.75 3d60A1 LYS 237 H -0.05 0.18 0.15 -0.55 8.42 8.15 3d60A1 LYS 237 HA -0.18 0.26 0.70 -0.75 4.32 4.34 3d60A1 LYS 237 HB2 -0.09 -0.03 0.12 -0.04 1.87 1.83 3d60A1 LYS 237 HB3 -0.16 0.01 0.11 -0.04 1.79 1.71 3d60A1 LYS 237 HG2 -0.64 0.13 0.07 -0.04 1.46 0.98 3d60A1 LYS 237 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 3d60A1 LYS 237 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.59 3d60A1 LYS 237 HD3 -0.17 -0.01 0.04 -0.04 1.68 1.50 3d60A1 LYS 237 HE2 -0.21 0.04 0.01 -0.04 2.99 2.79 3d60A1 LYS 237 HE3 0.04 0.00 0.01 -0.04 2.99 2.99 3d60A1 ASP 238 H -0.15 0.11 -0.13 -0.55 8.40 7.68 3d60A1 ASP 238 HA -0.11 0.17 0.89 -0.75 4.63 4.83 3d60A1 ASP 238 HB2 -0.18 0.25 0.06 -0.04 2.71 2.79 3d60A1 ASP 238 HB3 -0.18 -0.09 0.02 -0.04 2.70 2.41 3d60A1 ILE 239 H -0.63 0.15 0.07 -0.55 8.25 7.28 3d60A1 ILE 239 HA -0.92 0.11 0.21 -0.75 4.18 2.83 3d60A1 ILE 239 HB -1.27 -0.05 0.04 -0.04 1.89 0.57 3d60A1 ILE 239 HG12 -2.07 0.01 -0.13 -0.04 1.49 -0.75 3d60A1 ILE 239 HG13 -1.14 0.05 -0.21 -0.04 1.21 -0.12 3d60A1 ILE 239 HG23 -1.03 0.01 -0.09 -0.04 0.93 -0.22 3d60A1 ILE 239 HD13 -0.53 0.01 -0.13 -0.04 0.88 0.19 3d60A1 THR 240 H -0.42 -0.00 -0.40 -0.55 8.28 6.91 3d60A1 THR 240 HA -0.29 0.17 0.47 -0.75 4.39 3.98 3d60A1 THR 240 HB -0.10 0.03 0.03 -0.04 4.32 4.25 3d60A1 THR 240 HG23 -0.25 -0.02 -0.10 -0.04 1.22 0.82 3d60A1 GLY 241 H -0.39 0.45 -0.46 -0.55 8.43 7.49 3d60A1 GLY 241 HA2 -0.60 0.02 0.02 -0.51 4.01 2.94 3d60A1 GLY 241 HA3 -0.11 0.17 0.73 -0.51 4.01 4.29 3d60A1 PRO 242 HA -0.04 0.09 0.43 -0.51 4.44 4.42 3d60A1 PRO 242 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.21 3d60A1 PRO 242 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 3d60A1 PRO 242 HG2 -0.04 0.01 0.13 -0.04 2.03 2.09 3d60A1 PRO 242 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 3d60A1 PRO 242 HD2 -0.08 0.05 0.40 -0.04 3.68 4.02 3d60A1 PRO 242 HD3 -0.06 0.10 0.11 -0.04 3.65 3.76 3d60A1 TYR 243 H 0.17 0.21 0.14 -0.55 8.29 8.26 3d60A1 TYR 243 HA -0.02 0.30 0.44 -0.75 4.56 4.53 3d60A1 TYR 243 HB2 -0.01 0.03 0.11 -0.04 3.06 3.15 3d60A1 TYR 243 HB3 -0.00 -0.04 -0.16 -0.04 2.98 2.74 3d60A1 TYR 243 HD2 -0.05 0.01 -0.19 -0.04 7.15 6.88 3d60A1 TYR 243 HE2 -0.07 0.07 -0.32 -0.04 6.85 6.49 3d60A1 VAL 244 H 0.09 0.74 0.42 -0.55 8.24 8.93 3d60A1 VAL 244 HA 0.10 0.16 0.87 -0.75 4.13 4.50 3d60A1 VAL 244 HB 0.09 0.06 0.02 -0.04 2.12 2.25 3d60A1 VAL 244 HG13 0.07 0.04 -0.47 -0.04 0.97 0.57 3d60A1 VAL 244 HG23 0.03 0.03 -0.34 -0.04 0.95 0.63 3d60A1 ASP 245 H 0.08 0.48 0.15 -0.55 8.40 8.55 3d60A1 ASP 245 HA 0.20 0.25 0.84 -0.75 4.63 5.16 3d60A1 ASP 245 HB2 -0.13 -0.04 0.20 -0.04 2.71 2.69 3d60A1 ASP 245 HB3 0.02 0.08 0.09 -0.04 2.70 2.84 3d60A1 LYS 246 H -0.56 0.18 0.18 -0.55 8.42 7.66 3d60A1 LYS 246 HA -0.48 0.15 0.39 -0.75 4.32 3.62 3d60A1 LYS 246 HB2 -0.50 -0.04 0.13 -0.04 1.87 1.42 3d60A1 LYS 246 HB3 -0.48 0.05 0.03 -0.04 1.79 1.34 3d60A1 LYS 246 HG2 -2.46 0.03 0.04 -0.04 1.46 -0.97 3d60A1 LYS 246 HG3 -1.73 -0.00 0.09 -0.04 1.46 -0.22 3d60A1 LYS 246 HD2 -0.50 0.01 0.02 -0.04 1.69 1.18 3d60A1 LYS 246 HD3 -0.53 -0.01 0.00 -0.04 1.68 1.11 3d60A1 LYS 246 HE2 -0.84 -0.06 -0.03 -0.04 2.99 2.02 3d60A1 LYS 246 HE3 -0.48 0.07 -0.03 -0.04 2.99 2.51 3d60A1 ASN 247 H -0.14 -0.00 -0.23 -0.55 8.53 7.61 3d60A1 ASN 247 HA -0.07 0.20 0.60 -0.75 4.76 4.74 3d60A1 ASN 247 HB2 -0.05 -0.08 0.01 -0.04 2.88 2.72 3d60A1 ASN 247 HB3 -0.04 0.06 0.11 -0.04 2.79 2.89 3d60A1 ASN 247 HD21 -0.08 0.04 0.01 -0.04 7.03 6.96 3d60A1 ASN 247 HD22 -0.06 0.01 0.01 -0.04 7.74 7.66 3d60A1 GLY 248 H 0.00 0.43 -0.50 -0.55 8.43 7.81 3d60A1 GLY 248 HA2 0.05 0.08 0.21 -0.51 4.01 3.84 3d60A1 GLY 248 HA3 0.02 0.14 0.53 -0.51 4.01 4.20 3d60A1 VAL 249 H 0.01 -0.08 -0.25 -0.55 8.24 7.36 3d60A1 VAL 249 HA 0.02 0.18 0.66 -0.75 4.13 4.24 3d60A1 VAL 249 HB 0.01 -0.17 0.04 -0.04 2.12 1.96 3d60A1 VAL 249 HG13 0.01 0.07 -0.13 -0.04 0.97 0.88 3d60A1 VAL 249 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 3d60A1 SER 250 H 0.02 0.18 0.17 -0.55 8.46 8.29 3d60A1 SER 250 HA 0.06 0.24 0.55 -0.75 4.49 4.59 3d60A1 SER 250 HB2 0.03 0.10 0.10 -0.04 3.95 4.14 3d60A1 SER 250 HB3 0.02 0.01 0.14 -0.04 3.93 4.07 3d60A1 MET 251 H 0.09 0.84 0.35 -0.55 8.47 9.20 3d60A1 MET 251 HA 0.08 0.18 0.46 -0.75 4.52 4.49 3d60A1 MET 251 HB2 0.10 0.10 0.12 -0.04 2.15 2.43 3d60A1 MET 251 HB3 0.07 -0.02 0.08 -0.04 2.03 2.12 3d60A1 MET 251 HG2 0.09 0.11 -0.42 -0.04 2.63 2.37 3d60A1 MET 251 HG3 0.13 -0.00 -0.37 -0.04 2.56 2.28 3d60A1 MET 251 HE3 -0.01 0.04 -0.19 -0.04 2.10 1.90 3d60A1 MET 252 H 0.04 0.03 -0.38 -0.55 8.47 7.62 3d60A1 MET 252 HA 0.01 0.01 0.55 -0.75 4.52 4.34 3d60A1 MET 252 HB2 0.02 -0.06 -0.01 -0.04 2.15 2.06 3d60A1 MET 252 HB3 0.01 0.04 -0.04 -0.04 2.03 2.00 3d60A1 MET 252 HG2 0.04 0.06 -0.19 -0.04 2.63 2.50 3d60A1 MET 252 HG3 0.02 0.03 -0.07 -0.04 2.56 2.50 3d60A1 MET 252 HE3 0.01 0.00 -0.06 -0.04 2.10 2.01 3d60A1 GLN 253 H 0.02 0.24 -0.40 -0.55 8.47 7.78 3d60A1 GLN 253 HA -0.01 0.23 0.76 -0.75 4.36 4.59 3d60A1 GLN 253 HB2 0.01 -0.03 0.10 -0.04 2.15 2.18 3d60A1 GLN 253 HB3 -0.01 0.03 0.18 -0.04 2.02 2.17 3d60A1 GLN 253 HG2 0.01 -0.12 -0.20 -0.04 2.40 2.05 3d60A1 GLN 253 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 3d60A1 GLN 253 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 3d60A1 GLN 253 HE22 0.00 -0.09 -0.22 -0.04 7.69 7.34 3d60A1 GLY 254 H -0.02 0.54 -0.29 -0.55 8.43 8.12 3d60A1 GLY 254 HA2 -0.12 -0.06 0.31 -0.51 4.01 3.63 3d60A1 GLY 254 HA3 -0.08 0.13 0.53 -0.51 4.01 4.09 3d60A1 GLY 255 H 0.04 0.20 -0.23 -0.55 8.43 7.89 3d60A1 GLY 255 HA2 0.06 0.01 0.31 -0.51 4.01 3.87 3d60A1 GLY 255 HA3 0.06 0.06 -0.20 -0.51 4.01 3.41 3d60A1 GLY 256 H 0.04 0.00 0.02 -0.55 8.43 7.95 3d60A1 GLY 256 HA2 0.01 0.06 0.21 -0.51 4.01 3.78 3d60A1 GLY 256 HA3 0.03 0.18 0.45 -0.51 4.01 4.17 3d60A1 THR 257 H -0.08 0.74 0.37 -0.55 8.28 8.76 3d60A1 THR 257 HA -0.13 0.08 0.80 -0.75 4.39 4.39 3d60A1 THR 257 HB -0.18 0.11 0.25 -0.04 4.32 4.46 3d60A1 THR 257 HG23 -0.24 0.04 -0.08 -0.04 1.22 0.90 3d60A1 ILE 258 H -0.09 0.13 0.19 -0.55 8.25 7.93 3d60A1 ILE 258 HA -0.15 0.18 0.61 -0.75 4.18 4.08 3d60A1 ILE 258 HB -0.05 -0.04 0.12 -0.04 1.89 1.88 3d60A1 ILE 258 HG12 -0.02 -0.01 0.09 -0.04 1.49 1.51 3d60A1 ILE 258 HG13 0.01 0.01 -0.00 -0.04 1.21 1.19 3d60A1 ILE 258 HG23 -0.04 0.01 -0.24 -0.04 0.93 0.62 3d60A1 ILE 258 HD13 -0.05 0.00 -0.20 -0.04 0.88 0.60 3d60A1 LEU 259 H -0.10 0.78 0.43 -0.55 8.37 8.93 3d60A1 LEU 259 HA -0.05 0.11 0.68 -0.75 4.35 4.33 3d60A1 LEU 259 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.54 3d60A1 LEU 259 HB3 -0.05 0.01 0.00 -0.04 1.64 1.56 3d60A1 LEU 259 HG -0.07 -0.05 -0.13 -0.04 1.64 1.35 3d60A1 LEU 259 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.65 3d60A1 LEU 259 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.71 3d60A1 ASP 260 H -0.07 0.33 0.20 -0.55 8.40 8.31 3d60A1 ASP 260 HA -0.03 0.08 0.62 -0.75 4.63 4.55 3d60A1 ASP 260 HB2 -0.07 0.12 -0.25 -0.04 2.71 2.47 3d60A1 ASP 260 HB3 -0.08 -0.01 0.00 -0.04 2.70 2.56 3d60A1 GLU 261 H -0.00 0.18 0.18 -0.55 8.60 8.41 3d60A1 GLU 261 HA 0.02 0.22 0.98 -0.75 4.29 4.75 3d60A1 GLU 261 HB2 0.01 -0.07 -0.02 -0.04 2.09 1.96 3d60A1 GLU 261 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 3d60A1 GLU 261 HG2 0.04 0.02 0.12 -0.04 2.34 2.48 3d60A1 GLU 261 HG3 0.04 0.07 0.13 -0.04 2.34 2.54 3d60A1 GLY 262 H 0.02 -0.10 0.06 -0.55 8.43 7.86 3d60A1 GLY 262 HA2 0.08 0.02 0.35 -0.51 4.01 3.96 3d60A1 GLY 262 HA3 0.10 0.13 0.63 -0.51 4.01 4.35 3d60A1 ASN 263 H 0.12 0.66 0.25 -0.55 8.53 9.02 3d60A1 ASN 263 HA 0.04 0.20 0.59 -0.75 4.76 4.84 3d60A1 ASN 263 HB2 0.03 -0.15 0.20 -0.04 2.88 2.92 3d60A1 ASN 263 HB3 0.05 0.16 -0.07 -0.04 2.79 2.89 3d60A1 ASN 263 HD21 0.23 0.04 -0.03 -0.04 7.03 7.23 3d60A1 ASN 263 HD22 0.10 0.08 -0.14 -0.04 7.74 7.74 3d60A1 ASP 264 H 0.01 0.16 0.12 -0.55 8.40 8.14 3d60A1 ASP 264 HA 0.00 0.20 0.47 -0.75 4.63 4.55 3d60A1 ASP 264 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.70 3d60A1 ASP 264 HB3 -0.02 0.04 0.11 -0.04 2.70 2.78 3d60A1 ARG 265 H -0.04 -0.05 -0.30 -0.55 8.46 7.52 3d60A1 ARG 265 HA -0.24 0.18 0.85 -0.75 4.34 4.38 3d60A1 ARG 265 HB2 -0.17 -0.00 -0.03 -0.04 1.90 1.65 3d60A1 ARG 265 HB3 -0.26 -0.00 0.02 -0.04 1.80 1.52 3d60A1 ARG 265 HG2 -0.52 -0.05 0.05 -0.04 1.67 1.11 3d60A1 ARG 265 HG3 -0.31 0.02 -0.02 -0.04 1.67 1.32 3d60A1 ARG 265 HD2 -0.60 0.03 -0.10 -0.04 3.22 2.50 3d60A1 ARG 265 HD3 -2.21 0.02 -0.43 -0.04 3.22 0.57 3d60A1 TRP 266 H 0.08 -0.01 -0.10 -0.55 7.97 7.39 3d60A1 TRP 266 HA 0.02 0.23 0.78 -0.75 4.62 4.90 3d60A1 TRP 266 HB2 -0.01 -0.09 0.10 -0.04 3.23 3.19 3d60A1 TRP 266 HB3 -0.02 0.08 -0.09 -0.04 3.23 3.16 3d60A1 TRP 266 HD1 -0.01 -0.03 -0.08 -0.04 7.22 7.06 3d60A1 TRP 266 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 3d60A1 TRP 266 HE3 -0.02 0.05 -0.34 -0.04 7.59 7.24 3d60A1 TRP 266 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.34 3d60A1 TRP 266 HZ3 -0.04 0.00 -0.10 -0.04 7.13 6.95 3d60A1 TRP 266 HH2 -0.02 -0.01 -0.06 -0.04 7.19 7.07 3d60A1 ILE 267 H 0.26 0.55 0.09 -0.55 8.25 8.60 3d60A1 ILE 267 HA 0.16 0.14 0.76 -0.75 4.18 4.49 3d60A1 ILE 267 HB 0.22 -0.07 0.03 -0.04 1.89 2.02 3d60A1 ILE 267 HG12 0.07 0.14 -0.01 -0.04 1.49 1.65 3d60A1 ILE 267 HG13 0.08 -0.15 -0.22 -0.04 1.21 0.88 3d60A1 ILE 267 HG23 0.10 0.03 -0.09 -0.04 0.93 0.93 3d60A1 ILE 267 HD13 0.04 0.05 0.05 -0.04 0.88 0.98 3d60A1 GLY 268 H 0.16 0.24 0.10 -0.55 8.43 8.38 3d60A1 GLY 268 HA2 0.21 0.42 0.19 -0.51 4.01 4.33 3d60A1 GLY 268 HA3 0.31 -0.15 0.14 -0.51 4.01 3.80 3d60A1 PRO 269 HA -0.12 0.29 0.60 -0.51 4.44 4.71 3d60A1 PRO 269 HB2 -0.15 0.02 -0.17 -0.04 2.28 1.95 3d60A1 PRO 269 HB3 -0.08 -0.02 -0.11 -0.04 2.02 1.77 3d60A1 PRO 269 HG2 -0.03 0.06 -0.16 -0.04 2.03 1.86 3d60A1 PRO 269 HG3 -0.02 -0.17 -0.21 -0.04 2.03 1.59 3d60A1 PRO 269 HD2 0.10 0.30 -0.25 -0.04 3.68 3.79 3d60A1 PRO 269 HD3 0.10 0.05 -0.23 -0.04 3.65 3.52 3d60A1 GLY 270 H -0.51 0.66 0.34 -0.55 8.43 8.37 3d60A1 GLY 270 HA2 -0.50 0.10 0.48 -0.51 4.01 3.58 3d60A1 GLY 270 HA3 -0.97 -0.02 0.19 -0.51 4.01 2.69 3d60A1 HIS 271 H -0.53 0.12 0.08 -0.55 8.41 7.55 3d60A1 HIS 271 HA -0.12 0.12 0.38 -0.75 4.63 4.25 3d60A1 HIS 271 HB2 -0.23 -0.05 -0.13 -0.04 3.26 2.81 3d60A1 HIS 271 HB3 -0.06 0.07 0.26 -0.04 3.20 3.43 3d60A1 HIS 271 HD2 0.08 -0.05 -0.10 -0.04 6.97 6.85 3d60A1 HIS 271 HE1 0.33 -0.03 0.00 -0.04 7.75 8.00 3d60A1 CYS 272 H -0.20 0.05 -0.02 -0.55 8.50 7.77 3d60A1 CYS 272 HA -0.27 0.42 0.99 -0.75 4.58 4.97 3d60A1 CYS 272 HB2 -0.41 0.03 0.06 -0.04 2.97 2.61 3d60A1 CYS 272 HB3 -0.28 -0.12 -0.12 -0.04 2.97 2.42 3d60A1 ALA 273 H -0.52 0.62 0.44 -0.55 8.40 8.40 3d60A1 ALA 273 HA -2.15 0.11 0.72 -0.75 4.34 2.27 3d60A1 ALA 273 HB3 -0.44 0.02 0.05 -0.04 1.41 1.01 3d60A1 VAL 274 H -2.08 0.25 0.17 -0.55 8.24 6.03 3d60A1 VAL 274 HA -0.77 0.34 1.18 -0.75 4.13 4.13 3d60A1 VAL 274 HB -0.39 -0.03 0.04 -0.04 2.12 1.70 3d60A1 VAL 274 HG13 -0.45 0.01 -0.15 -0.04 0.97 0.34 3d60A1 VAL 274 HG23 -1.22 -0.01 -0.20 -0.04 0.95 -0.53 3d60A1 TYR 275 H -0.48 0.43 0.33 -0.55 8.29 8.03 3d60A1 TYR 275 HA 0.07 0.21 0.99 -0.75 4.56 5.07 3d60A1 TYR 275 HB2 -0.47 -0.09 -0.02 -0.04 3.06 2.44 3d60A1 TYR 275 HB3 -0.14 0.11 0.05 -0.04 2.98 2.96 3d60A1 TYR 275 HD2 -0.06 0.00 -0.03 -0.04 7.15 7.02 3d60A1 TYR 275 HE2 -0.35 0.03 0.03 -0.04 6.85 6.52 3d60A1 PHE 276 H 0.47 0.30 0.26 -0.55 8.34 8.81 3d60A1 PHE 276 HA 0.16 0.20 1.10 -0.75 4.62 5.33 3d60A1 PHE 276 HB2 0.05 0.05 0.07 -0.04 3.15 3.28 3d60A1 PHE 276 HB3 -0.02 0.07 0.06 -0.04 3.06 3.13 3d60A1 PHE 276 HD2 0.02 0.06 -0.08 -0.04 7.28 7.25 3d60A1 PHE 276 HE2 -0.23 -0.01 -0.13 -0.04 7.38 6.97 3d60A1 PHE 276 HZ -0.03 -0.03 -0.18 -0.04 7.32 7.03 3d60A1 SER 277 H 0.02 0.63 -0.03 -0.55 8.46 8.54 3d60A1 SER 277 HA -0.03 0.08 0.59 -0.75 4.49 4.38 3d60A1 SER 277 HB2 -0.74 0.06 -0.29 -0.04 3.95 2.94 3d60A1 SER 277 HB3 -0.94 -0.18 -0.00 -0.04 3.93 2.76 3d60A1 GLY 278 H -0.02 0.18 0.12 -0.55 8.43 8.16 3d60A1 GLY 278 HA2 -0.03 0.03 0.38 -0.51 4.01 3.88 3d60A1 GLY 278 HA3 -0.06 0.02 0.57 -0.51 4.01 4.02 3d60A1 VAL 279 H -0.05 0.10 0.27 -0.55 8.24 8.00 3d60A1 VAL 279 HA -0.01 0.18 0.70 -0.75 4.13 4.25 3d60A1 VAL 279 HB 0.03 -0.02 0.09 -0.04 2.12 2.17 3d60A1 VAL 279 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 3d60A1 VAL 279 HG23 0.13 0.00 0.08 -0.04 0.95 1.12 3d60A1 SER 280 H -0.20 0.34 -0.02 -0.55 8.46 8.03 3d60A1 SER 280 HA -1.18 0.20 0.76 -0.75 4.49 3.52 3d60A1 SER 280 HB2 -0.82 -0.05 0.13 -0.04 3.95 3.18 3d60A1 SER 280 HB3 -0.61 -0.08 0.11 -0.04 3.93 3.31 3d60A1 ALA 281 H -0.38 0.23 0.27 -0.55 8.40 7.98 3d60A1 ALA 281 HA 0.08 0.21 0.79 -0.75 4.34 4.66 3d60A1 ALA 281 HB3 -0.08 0.08 -0.02 -0.04 1.41 1.35 3d60A1 ILE 282 H -0.38 0.62 0.37 -0.55 8.25 8.31 3d60A1 ILE 282 HA -0.43 0.14 1.05 -0.75 4.18 4.18 3d60A1 ILE 282 HB -0.85 0.07 -0.11 -0.04 1.89 0.97 3d60A1 ILE 282 HG12 -0.99 -0.01 -0.08 -0.04 1.49 0.38 3d60A1 ILE 282 HG13 -0.49 -0.04 -0.10 -0.04 1.21 0.54 3d60A1 ILE 282 HG23 -1.05 -0.03 -0.32 -0.04 0.93 -0.51 3d60A1 ILE 282 HD13 -0.88 0.01 -0.19 -0.04 0.88 -0.22 3d60A1 LEU 283 H -0.47 0.78 0.29 -0.55 8.37 8.42 3d60A1 LEU 283 HA -0.52 0.22 0.97 -0.75 4.35 4.26 3d60A1 LEU 283 HB2 -0.39 -0.04 -0.06 -0.04 1.64 1.11 3d60A1 LEU 283 HB3 -0.35 -0.02 0.06 -0.04 1.64 1.29 3d60A1 LEU 283 HG -0.35 0.04 -0.43 -0.04 1.64 0.86 3d60A1 LEU 283 HD13 -0.47 0.02 -0.06 -0.04 0.93 0.38 3d60A1 LEU 283 HD23 -0.24 -0.03 -0.17 -0.04 0.89 0.41 3d60A1 VAL 284 H -0.47 0.84 0.41 -0.55 8.24 8.47 3d60A1 VAL 284 HA -0.34 0.31 1.07 -0.75 4.13 4.41 3d60A1 VAL 284 HB -0.21 -0.01 0.12 -0.04 2.12 1.98 3d60A1 VAL 284 HG13 -0.16 0.02 -0.12 -0.04 0.97 0.66 3d60A1 VAL 284 HG23 -0.17 -0.03 -0.20 -0.04 0.95 0.51 3d60A1 ASN 285 H -0.30 0.56 0.37 -0.55 8.53 8.62 3d60A1 ASN 285 HA -0.24 0.38 0.46 -0.75 4.76 4.60 3d60A1 ASN 285 HB2 -0.34 0.10 0.00 -0.04 2.88 2.61 3d60A1 ASN 285 HB3 -0.30 0.01 -0.22 -0.04 2.79 2.24 3d60A1 ASN 285 HD21 -0.28 -0.10 -0.32 -0.04 7.03 6.28 3d60A1 ASN 285 HD22 -0.31 0.30 -0.30 -0.04 7.74 7.39 3d60A1 HIS 286 H -0.47 0.55 0.34 -0.55 8.41 8.29 3d60A1 HIS 286 HA -0.37 0.42 0.96 -0.75 4.63 4.89 3d60A1 HIS 286 HB2 -0.46 0.11 0.07 -0.04 3.26 2.94 3d60A1 HIS 286 HB3 -0.37 -0.07 -0.08 -0.04 3.20 2.64 3d60A1 HIS 286 HD2 -0.76 0.01 -0.35 -0.04 6.97 5.83 3d60A1 HIS 286 HE1 -0.49 -0.03 -0.06 -0.04 7.75 7.13 3d60A1 ALA 287 H -0.25 0.51 0.36 -0.55 8.40 8.48 3d60A1 ALA 287 HA -0.10 0.26 0.51 -0.75 4.34 4.26 3d60A1 ALA 287 HB3 -0.08 -0.00 -0.23 -0.04 1.41 1.05 3d60A1 TYR 288 H 0.29 0.83 0.11 -0.55 8.29 8.97 3d60A1 TYR 288 HA 0.12 0.17 0.33 -0.75 4.56 4.44 3d60A1 TYR 288 HB2 0.12 0.01 -0.06 -0.04 3.06 3.08 3d60A1 TYR 288 HB3 0.09 -0.07 -0.27 -0.04 2.98 2.69 3d60A1 TYR 288 HD2 0.11 0.37 -0.04 -0.04 7.15 7.54 3d60A1 TYR 288 HE2 0.18 0.06 0.03 -0.04 6.85 7.07 3d60A1 ASP 289 H 0.21 0.59 0.00 -0.55 8.40 8.66 3d60A1 ASP 289 HA 0.01 0.19 0.57 -0.75 4.63 4.65 3d60A1 ASP 289 HB2 0.33 0.22 0.12 -0.04 2.71 3.34 3d60A1 ASP 289 HB3 0.13 -0.10 0.22 -0.04 2.70 2.90 3d60A1 ALA 290 H -0.13 0.61 0.31 -0.55 8.40 8.64 3d60A1 ALA 290 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 3d60A1 ALA 290 HB3 -0.08 0.02 0.13 -0.04 1.41 1.44 3d60A1 LEU 291 H -0.19 0.07 -0.43 -0.55 8.37 7.28 3d60A1 LEU 291 HA -0.07 0.21 0.84 -0.75 4.35 4.58 3d60A1 LEU 291 HB2 -0.18 0.01 0.01 -0.04 1.64 1.45 3d60A1 LEU 291 HB3 -0.09 0.01 0.14 -0.04 1.64 1.66 3d60A1 LEU 291 HG -0.25 -0.02 -0.03 -0.04 1.64 1.31 3d60A1 LEU 291 HD13 -0.17 0.00 0.00 -0.04 0.93 0.72 3d60A1 LEU 291 HD23 -0.09 0.03 -0.04 -0.04 0.89 0.74 3d60A1 LYS 292 H -0.01 0.43 -0.26 -0.55 8.42 8.02 3d60A1 LYS 292 HA 0.03 0.21 0.81 -0.75 4.32 4.62 3d60A1 LYS 292 HB2 0.08 -0.04 0.11 -0.04 1.87 1.98 3d60A1 LYS 292 HB3 0.10 0.00 0.20 -0.04 1.79 2.05 3d60A1 LYS 292 HG2 0.04 0.07 0.05 -0.04 1.46 1.57 3d60A1 LYS 292 HG3 0.02 -0.03 -0.32 -0.04 1.46 1.08 3d60A1 LYS 292 HD2 0.11 -0.00 -0.02 -0.04 1.69 1.74 3d60A1 LYS 292 HD3 0.10 -0.01 0.02 -0.04 1.68 1.74 3d60A1 LYS 292 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 3d60A1 LYS 292 HE3 0.05 0.00 -0.03 -0.04 2.99 2.98 3d60A1 ASN 293 H 0.03 0.22 -0.10 -0.55 8.53 8.13 3d60A1 ASN 293 HA 0.04 0.04 0.29 -0.75 4.76 4.38 3d60A1 ASN 293 HB2 0.09 0.15 -0.06 -0.04 2.88 3.02 3d60A1 ASN 293 HB3 0.06 -0.01 0.16 -0.04 2.79 2.96 3d60A1 ASN 293 HD21 0.04 0.02 -0.08 -0.04 7.03 6.96 3d60A1 ASN 293 HD22 0.06 0.06 -0.21 -0.04 7.74 7.61 3d60A1 GLY 294 H 0.07 0.37 -0.35 -0.55 8.43 7.98 3d60A1 GLY 294 HA2 0.16 -0.01 -0.18 -0.51 4.01 3.47 3d60A1 GLY 294 HA3 0.12 -0.15 0.22 -0.51 4.01 3.70 3d60A1 GLU 295 H 0.16 0.36 -0.19 -0.55 8.60 8.38 3d60A1 GLU 295 HA 0.25 0.10 0.50 -0.75 4.29 4.38 3d60A1 GLU 295 HB2 0.23 -0.02 0.12 -0.04 2.09 2.37 3d60A1 GLU 295 HB3 0.42 0.04 0.00 -0.04 1.99 2.42 3d60A1 GLU 295 HG2 0.42 -0.04 0.02 -0.04 2.34 2.70 3d60A1 GLU 295 HG3 0.22 0.05 -0.05 -0.04 2.34 2.52 3d60A1 PRO 296 HA -0.62 0.06 0.34 -0.51 4.44 3.71 3d60A1 PRO 296 HB2 -1.29 -0.04 -0.13 -0.04 2.28 0.78 3d60A1 PRO 296 HB3 -0.93 0.01 0.05 -0.04 2.02 1.11 3d60A1 PRO 296 HG2 -0.21 -0.01 0.04 -0.04 2.03 1.81 3d60A1 PRO 296 HG3 0.01 -0.00 0.08 -0.04 2.03 2.08 3d60A1 PRO 296 HD2 -0.12 0.07 0.17 -0.04 3.68 3.75 3d60A1 PRO 296 HD3 0.20 0.15 0.27 -0.04 3.65 4.23 3d60A1 THR 297 H -0.31 0.51 0.44 -0.55 8.28 8.37 3d60A1 THR 297 HA -0.33 0.16 1.19 -0.75 4.39 4.65 3d60A1 THR 297 HB -0.11 -0.02 0.08 -0.04 4.32 4.23 3d60A1 THR 297 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 3d60A1 LEU 298 H -0.29 0.68 0.28 -0.55 8.37 8.50 3d60A1 LEU 298 HA -0.32 0.12 0.51 -0.75 4.35 3.90 3d60A1 LEU 298 HB2 -0.38 -0.01 -0.03 -0.04 1.64 1.18 3d60A1 LEU 298 HB3 -0.31 -0.06 0.08 -0.04 1.64 1.31 3d60A1 LEU 298 HG -0.35 -0.02 -0.41 -0.04 1.64 0.82 3d60A1 LEU 298 HD13 -0.37 0.01 -0.09 -0.04 0.93 0.44 3d60A1 LEU 298 HD23 -0.85 -0.02 -0.19 -0.04 0.89 -0.21 3d60A1 GLN 299 H -0.33 0.61 0.40 -0.55 8.47 8.60 3d60A1 GLN 299 HA -0.39 0.11 0.82 -0.75 4.36 4.14 3d60A1 GLN 299 HB2 -0.38 0.02 -0.11 -0.04 2.15 1.64 3d60A1 GLN 299 HB3 -0.40 -0.03 -0.15 -0.04 2.02 1.40 3d60A1 GLN 299 HG2 -0.91 0.05 -0.12 -0.04 2.40 1.37 3d60A1 GLN 299 HG3 -0.62 0.08 -0.32 -0.04 2.39 1.48 3d60A1 GLN 299 HE21 -0.58 -0.07 -0.11 -0.04 6.97 6.17 3d60A1 GLN 299 HE22 -1.61 0.02 -0.10 -0.04 7.69 5.96 3d60A1 ILE 300 H -0.25 0.27 0.13 -0.55 8.25 7.85 3d60A1 ILE 300 HA -0.45 0.33 0.95 -0.75 4.18 4.25 3d60A1 ILE 300 HB -0.17 -0.02 0.07 -0.04 1.89 1.73 3d60A1 ILE 300 HG12 -0.31 0.06 -0.10 -0.04 1.49 1.09 3d60A1 ILE 300 HG13 -0.25 -0.13 -0.61 -0.04 1.21 0.18 3d60A1 ILE 300 HG23 -1.39 -0.01 -0.19 -0.04 0.93 -0.69 3d60A1 ILE 300 HD13 0.05 -0.00 -0.15 -0.04 0.88 0.74 3d60A1 ARG 301 H -0.51 0.59 0.27 -0.55 8.46 8.26 3d60A1 ARG 301 HA -0.32 0.18 0.88 -0.75 4.34 4.33 3d60A1 ARG 301 HB2 -0.26 -0.03 0.01 -0.04 1.90 1.58 3d60A1 ARG 301 HB3 -0.15 0.06 0.07 -0.04 1.80 1.74 3d60A1 ARG 301 HG2 -0.11 0.04 -0.01 -0.04 1.67 1.54 3d60A1 ARG 301 HG3 -0.24 -0.08 -0.56 -0.04 1.67 0.75 3d60A1 ARG 301 HD2 -0.11 0.02 -0.05 -0.04 3.22 3.03 3d60A1 ARG 301 HD3 -0.15 -0.03 -0.09 -0.04 3.22 2.91 3d60A1 PRO 302 HA -0.18 0.21 0.66 -0.51 4.44 4.62 3d60A1 PRO 302 HB2 -0.11 -0.02 0.00 -0.04 2.28 2.10 3d60A1 PRO 302 HB3 0.26 0.13 0.05 -0.04 2.02 2.42 3d60A1 PRO 302 HG2 0.15 -0.10 0.13 -0.04 2.03 2.17 3d60A1 PRO 302 HG3 0.22 0.07 0.10 -0.04 2.03 2.39 3d60A1 PRO 302 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 3d60A1 PRO 302 HD3 0.11 0.18 0.18 -0.04 3.65 4.08 3d60A1 LEU 303 H -0.14 0.63 0.15 -0.55 8.37 8.46 3d60A1 LEU 303 HA -0.30 0.14 0.89 -0.75 4.35 4.33 3d60A1 LEU 303 HB2 -0.36 -0.02 -0.27 -0.04 1.64 0.95 3d60A1 LEU 303 HB3 -0.28 -0.05 -0.19 -0.04 1.64 1.07 3d60A1 LEU 303 HG -0.91 0.11 -0.27 -0.04 1.64 0.53 3d60A1 LEU 303 HD13 -0.36 -0.00 -0.22 -0.04 0.93 0.30 3d60A1 LEU 303 HD23 -0.42 -0.01 -0.19 -0.04 0.89 0.24 3d60A1 TYR 304 H -0.41 0.63 0.27 -0.55 8.29 8.23 3d60A1 TYR 304 HA -0.05 0.19 0.85 -0.75 4.56 4.79 3d60A1 TYR 304 HB2 -1.63 0.07 -0.02 -0.04 3.06 1.44 3d60A1 TYR 304 HB3 -0.55 -0.04 0.04 -0.04 2.98 2.38 3d60A1 TYR 304 HD2 -0.32 0.04 -0.04 -0.04 7.15 6.80 3d60A1 TYR 304 HE2 -0.47 -0.00 -0.04 -0.04 6.85 6.30 3d60A1 TRP 305 H 0.28 0.23 0.11 -0.55 7.97 8.05 3d60A1 TRP 305 HA 0.11 0.22 0.68 -0.75 4.62 4.87 3d60A1 TRP 305 HB2 0.10 -0.03 -0.02 -0.04 3.23 3.24 3d60A1 TRP 305 HB3 0.06 0.07 -0.25 -0.04 3.23 3.07 3d60A1 TRP 305 HD1 0.09 -0.03 -0.14 -0.04 7.22 7.10 3d60A1 TRP 305 HE1 0.01 0.05 -0.21 -0.04 10.20 10.01 3d60A1 TRP 305 HE3 -0.21 0.25 -0.25 -0.04 7.59 7.35 3d60A1 TRP 305 HZ2 -0.08 -0.00 -0.17 -0.04 7.44 7.14 3d60A1 TRP 305 HZ3 -1.20 -0.00 -0.07 -0.04 7.13 5.82 3d60A1 TRP 305 HH2 0.15 -0.02 -0.13 -0.04 7.19 7.15 3d60A1 ASP 306 H 0.47 0.74 0.10 -0.55 8.40 9.17 3d60A1 ASP 306 HA 0.38 0.14 0.50 -0.75 4.63 4.89 3d60A1 ASP 306 HB2 0.14 -0.11 0.17 -0.04 2.71 2.86 3d60A1 ASP 306 HB3 0.18 0.11 0.05 -0.04 2.70 2.99 3d60A1 ASP 307 H 0.15 0.15 0.15 -0.55 8.40 8.30 3d60A1 ASP 307 HA 0.14 0.17 0.43 -0.75 4.63 4.61 3d60A1 ASP 307 HB2 0.10 -0.02 0.07 -0.04 2.71 2.82 3d60A1 ASP 307 HB3 0.09 0.05 0.08 -0.04 2.70 2.87 3d60A1 GLU 308 H 0.21 -0.01 -0.25 -0.55 8.60 8.00 3d60A1 GLU 308 HA 0.14 0.19 0.60 -0.75 4.29 4.47 3d60A1 GLU 308 HB2 0.44 -0.08 0.00 -0.04 2.09 2.42 3d60A1 GLU 308 HB3 0.35 0.07 0.08 -0.04 1.99 2.44 3d60A1 GLU 308 HG2 0.18 0.03 -0.00 -0.04 2.34 2.52 3d60A1 GLU 308 HG3 0.15 0.06 -0.02 -0.04 2.34 2.49 3d60A1 GLY 309 H 0.22 0.29 -0.57 -0.55 8.43 7.83 3d60A1 GLY 309 HA2 0.18 0.09 0.14 -0.51 4.01 3.91 3d60A1 GLY 309 HA3 0.02 0.19 0.58 -0.51 4.01 4.28 3d60A1 TRP 310 H 0.40 -0.10 -0.28 -0.55 7.97 7.44 3d60A1 TRP 310 HA 0.25 0.22 0.56 -0.75 4.62 4.90 3d60A1 TRP 310 HB2 0.10 -0.14 0.01 -0.04 3.23 3.15 3d60A1 TRP 310 HB3 0.06 0.15 -0.03 -0.04 3.23 3.36 3d60A1 TRP 310 HD1 0.06 -0.13 -0.13 -0.04 7.22 6.97 3d60A1 TRP 310 HE1 -0.01 0.03 -0.06 -0.04 10.20 10.12 3d60A1 TRP 310 HE3 0.08 0.10 -0.07 -0.04 7.59 7.66 3d60A1 TRP 310 HZ2 -0.06 0.07 -0.19 -0.04 7.44 7.21 3d60A1 TRP 310 HZ3 0.00 0.00 -0.19 -0.04 7.13 6.90 3d60A1 TRP 310 HH2 -0.05 0.23 0.02 -0.04 7.19 7.35 3d60A1 PRO 311 HA -0.72 0.33 0.75 -0.51 4.44 4.29 3d60A1 PRO 311 HB2 -0.79 0.01 -0.07 -0.04 2.28 1.39 3d60A1 PRO 311 HB3 -2.58 0.04 -0.01 -0.04 2.02 -0.58 3d60A1 PRO 311 HG2 -0.07 -0.00 -0.03 -0.04 2.03 1.88 3d60A1 PRO 311 HG3 -0.16 0.04 -0.04 -0.04 2.03 1.83 3d60A1 PRO 311 HD2 0.44 0.01 0.15 -0.04 3.68 4.23 3d60A1 PRO 311 HD3 0.02 0.23 0.15 -0.04 3.65 4.00 3d60A1 TYR 312 H -0.60 0.71 0.24 -0.55 8.29 8.08 3d60A1 TYR 312 HA -0.11 0.11 0.53 -0.75 4.56 4.33 3d60A1 TYR 312 HB2 -0.06 0.04 0.03 -0.04 3.06 3.04 3d60A1 TYR 312 HB3 -0.04 0.07 -0.26 -0.04 2.98 2.72 3d60A1 TYR 312 HD2 -0.01 0.16 -0.40 -0.04 7.15 6.86 3d60A1 TYR 312 HE2 -0.06 -0.02 -0.41 -0.04 6.85 6.32 3d60A1 LEU 313 H 0.04 0.21 0.16 -0.55 8.37 8.23 3d60A1 LEU 313 HA -0.07 0.14 0.82 -0.75 4.35 4.49 3d60A1 LEU 313 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 3d60A1 LEU 313 HB3 -0.04 0.09 0.07 -0.04 1.64 1.71 3d60A1 LEU 313 HG -0.12 -0.08 -0.08 -0.04 1.64 1.31 3d60A1 LEU 313 HD13 -0.10 0.03 -0.05 -0.04 0.93 0.77 3d60A1 LEU 313 HD23 -0.18 0.02 -0.07 -0.04 0.89 0.62 3d60A1 SER 314 H 0.08 0.22 0.17 -0.55 8.46 8.39 3d60A1 SER 314 HA 0.03 0.07 0.45 -0.75 4.49 4.29 3d60A1 SER 314 HB2 -0.09 -0.10 0.10 -0.04 3.95 3.82 3d60A1 SER 314 HB3 -0.11 0.02 0.07 -0.04 3.93 3.87 3d60A1 VAL 315 H -0.02 0.08 0.05 -0.55 8.24 7.80 3d60A1 VAL 315 HA 0.01 0.28 0.72 -0.75 4.13 4.38 3d60A1 VAL 315 HB -0.00 0.01 0.06 -0.04 2.12 2.14 3d60A1 VAL 315 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 3d60A1 VAL 315 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94